N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 719193
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-24-9-5-10-25(13-12-24)19-16(6-4-8-21-19)14-22-20(27)17-15-23-26-11-3-2-7-18(17)26/h2-4,6-8,11,15H,5,9-10,12-14H2,1H3,(H,22,27)
• InChIKey: KJMYGZJVPCSQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.538798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2239609
• LogD (pH = 7.4): 0.6282194
• Log P: 1.6938808
• 摩尔折射率: 118.0663 cm^3
• 极化性: 40.309277 Å^3
• 极化表面积: 65.77 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4