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

• ChemBase编号: 387723
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: C(=O)(Nc1cnccc1)c1ccc(CN(Cc2c(nccc2)Cl)C)cc1
• Canonical SMILES: CN(Cc1cccnc1Cl)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C20H19ClN4O/c1-25(14-17-4-2-11-23-19(17)21)13-15-6-8-16(9-7-15)20(26)24-18-5-3-10-22-12-18/h2-12H,13-14H2,1H3,(H,24,26)
• InChIKey: XBGDTAIWQQXCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8638418
• LogD (pH = 7.4): 3.0398157
• Log P: 3.1198776
• 摩尔折射率: 106.2991 cm^3
• 极化性: 39.707314 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6