4-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 429596
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(c(CNC(=O)c2ccc(cc2)Cl)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H21ClN4O/c1-26(14-11-19-6-2-3-12-23-19)20-17(5-4-13-24-20)15-25-21(27)16-7-9-18(22)10-8-16/h2-10,12-13H,11,14-15H2,1H3,(H,25,27)
• InChIKey: JXLNDIFQIKVHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• 别名: 4-chloro-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.670892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7213433
• LogD (pH = 7.4): 3.655787
• Log P: 3.6861942
• 摩尔折射率: 108.6686 cm^3
• 极化性: 40.84308 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.69
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7