6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 714124
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N6O/c1-9-10(6-15-13-2-4-18-20(9)13)14(21)19-5-3-11-12(7-19)17-8-16-11/h2,4,6,8H,3,5,7H2,1H3,(H,16,17)
• InChIKey: MNYONUCYISZIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine
• 别名: 5-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 极化性: 28.232052 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9620267
• LogD (pH = 7.4): -0.4474735
• Log P: -0.43081048
• 摩尔折射率: 88.1378 cm^3

Provided by Chembridge

• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.88