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

• ChemBase编号: 401101
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnn2c1nccc2)CCc1ccccn1
• InChI: InChI=1S/C21H21N7O/c1-27(13-8-17-7-2-3-9-22-17)19-16(6-4-10-23-19)14-25-21(29)18-15-26-28-12-5-11-24-20(18)28/h2-7,9-12,15H,8,13-14H2,1H3,(H,25,29)
• InChIKey: KCPMRCDEAMLFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.717995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79702204
• LogD (pH = 7.4): 1.7314672
• Log P: 1.7618763
• 摩尔折射率: 121.5794 cm^3
• 极化性: 41.0523 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.42
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 7