3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 431918
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H15N7O2/c26-17(12-9-19-15-3-1-2-5-25(15)18(12)27)24-6-4-13-14(10-24)23-16(22-13)11-7-20-21-8-11/h1-3,5,7-9H,4,6,10H2,(H,20,21)(H,22,23)
• InChIKey: SLEOONMSQXWMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59630764
• LogD (pH = 7.4): -0.4883197
• Log P: -0.48666373
• 摩尔折射率: 109.7507 cm^3
• 极化性: 36.586044 Å^3
• 极化表面积: 110.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.66
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 2