N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 554081
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OC)C1CCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C1CCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H27N3O3/c1-22-19-13-15(11-12-23-19)21(25)24(17-8-4-5-9-17)14-16-7-6-10-18(26-2)20(16)27-3/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3,(H,22,23)
• InChIKey: VHBVRNKTADLNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-cyclopentyl-N-(2,3-dimethoxybenzyl)-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.798353
• LogD (pH = 7.4): 2.8834252
• Log P: 2.884634
• 摩尔折射率: 107.2324 cm^3
• 极化性: 40.19439 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.35
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7