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

• ChemBase编号: 753964
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(CNC(=O)C(c2ccccc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C23H26N4O/c1-18(19-9-4-3-5-10-19)23(28)26-17-20-11-8-15-25-22(20)27(2)16-13-21-12-6-7-14-24-21/h3-12,14-15,18H,13,16-17H2,1-2H3,(H,26,28)
• InChIKey: LATACAWDYZQXAL-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]-2-phenylpropanamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylpropanamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.264844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.640402
• LogD (pH = 7.4): 3.57489
• Log P: 3.6053011
• 摩尔折射率: 112.4897 cm^3
• 极化性: 42.88923 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: 2.5
• LOG S: -2.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8