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

• ChemBase编号: 407186
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(CNC(=O)c2ccc(cc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O/c1-17-8-10-18(11-9-17)22(27)25-16-19-6-5-14-24-21(19)26(2)15-12-20-7-3-4-13-23-20/h3-11,13-14H,12,15-16H2,1-2H3,(H,25,27)
• InChIKey: HWRDWTOKPBQBCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.63072
• LogD (pH = 7.4): 3.5651636
• Log P: 3.595571
• 摩尔折射率: 108.905 cm^3
• 极化性: 40.746803 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: 3.2
• LOG S: -3.26
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7