N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 671170
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: n12c(c(cn1)CNC(=O)c1cnc(nc1)c1cnccc1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H14N6O/c25-18(22-9-14-12-23-24-7-2-1-5-16(14)24)15-10-20-17(21-11-15)13-4-3-6-19-8-13/h1-8,10-12H,9H2,(H,22,25)
• InChIKey: NAWRZHAAZCZUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.942426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5464218
• LogD (pH = 7.4): 1.5546914
• Log P: 1.5547993
• 摩尔折射率: 114.4841 cm^3
• 极化性: 35.80984 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.83
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4