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

• ChemBase编号: 699680
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(CNC(=O)c2ncccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1ccccn1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H21N5O/c1-25(14-10-17-8-2-4-11-21-17)19-16(7-6-13-23-19)15-24-20(26)18-9-3-5-12-22-18/h2-9,11-13H,10,14-15H2,1H3,(H,24,26)
• InChIKey: UGDQKPIWAQISJJ-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.506188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2854632
• LogD (pH = 7.4): 2.2199204
• Log P: 2.2503276
• 摩尔折射率: 101.3349 cm^3
• 极化性: 38.08374 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.56
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7