2,6-dimethoxy-N-propyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 728221
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC)c(nc(cc1)OC)OC
• Canonical SMILES: CCCN(C(=O)c1ccc(nc1OC)OC)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-4-10-20(12-13-6-5-9-18-11-13)17(21)14-7-8-15(22-2)19-16(14)23-3/h5-9,11H,4,10,12H2,1-3H3
• InChIKey: KOKMZWWRNKJGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-propyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-propyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-propyl-N-(pyridin-3-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2410026
• LogD (pH = 7.4): 2.31226
• Log P: 2.3132694
• 摩尔折射率: 88.0546 cm^3
• 极化性: 33.378654 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.25
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7