5-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 676352
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ncccc3)N(C)C)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1[nH][nH]c(=O)c1)c1ccccn1)C
• InChI: InChI=1S/C18H19N7O2/c1-24(2)17-11-6-8-25(18(27)13-9-15(26)23-22-13)10-14(11)20-16(21-17)12-5-3-4-7-19-12/h3-5,7,9H,6,8,10H2,1-2H3,(H2,22,23,26)
• InChIKey: FDCWVYMOFMWFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• Synonyms: 5-{[4-(dimethylamino)-2-pyridin-2-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.922798
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.44575846
• LogD (pH = 7.4): -0.26476446
• Log P: 0.973804
• Molar Refractivity: 122.2511 cm^3
• Polarizability: 37.51416 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.99
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 3