N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 555952
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(CC1)(C(=O)NCc1c(N(CCc2ncccc2)C)nccc1)c1ccccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1(CC1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C24H26N4O/c1-28(17-12-21-11-5-6-15-25-21)22-19(8-7-16-26-22)18-27-23(29)24(13-14-24)20-9-3-2-4-10-20/h2-11,15-16H,12-14,17-18H2,1H3,(H,27,29)
• InChIKey: PYCHWBUQJGPRKN-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]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.16619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.732691
• LogD (pH = 7.4): 3.6671784
• Log P: 3.6975896
• 摩尔折射率: 115.1885 cm^3
• 极化性: 43.999123 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8