4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 465780
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1nc2n(c1)cccc2C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1cn2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H23N7/c1-4-9-27-13-17(15(3)25-27)18-7-8-21-20(24-18)22-11-16-12-26-10-5-6-14(2)19(26)23-16/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,21,22,24)
• InChIKey: TYWQZWNNOWSBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazol-4-yl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine
• Synonyms: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0713427
• LogD (pH = 7.4): 2.7540107
• Log P: 2.778606
• Molar Refractivity: 119.4038 cm^3
• Polarizability: 40.809772 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.36
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 9