N-benzyl-6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 713742
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(nc(c2c(ccc(c2)OC)OC)cc1)N(C)C)C(=O)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N(C)C)C(=O)N(Cc1ccccc1)CCN(C)C)OC
• InChI: InChI=1S/C27H34N4O3/c1-29(2)16-17-31(19-20-10-8-7-9-11-20)27(32)22-13-14-24(28-26(22)30(3)4)23-18-21(33-5)12-15-25(23)34-6/h7-15,18H,16-17,19H2,1-6H3
• InChIKey: AARZJLMJFROBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
• 别名: N-benzyl-6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.354321
• LogD (pH = 7.4): 3.1183922
• Log P: 4.216918
• 摩尔折射率: 137.8373 cm^3
• 极化性: 53.4215 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.08
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6