1-(cyclopropylmethyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 772929
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1n3c(nc1C)nccc3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)nc2n1cccn2)CC1CC1
• InChI: InChI=1S/C19H20N6O3/c1-11-16(24-7-2-6-20-19(24)21-11)17(26)23-8-5-14-13(10-23)15(18(27)28)22-25(14)9-12-3-4-12/h2,6-7,12H,3-5,8-10H2,1H3,(H,27,28)
• InChIKey: AWXPWVYNTBZBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1499076
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.476816
• LogD (pH = 7.4): -3.5924737
• Log P: -0.35415038
• Molar Refractivity: 113.7701 cm^3
• Polarizability: 37.208607 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.01
• LOG S: -3.27
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 4