N-(cyclopropylmethyl)-6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-propylpyridine-3-carboxamide

• ChemBase编号: 324259
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(C(=O)N(CC2CC2)CCC)ccc(n1)c1c(ccc(c1)OC)OC)N1CCN(CC1)C
• Canonical SMILES: CCCN(C(=O)c1ccc(nc1N1CCN(CC1)C)c1cc(OC)ccc1OC)CC1CC1
• InChI: InChI=1S/C26H36N4O3/c1-5-12-30(18-19-6-7-19)26(31)21-9-10-23(22-17-20(32-3)8-11-24(22)33-4)27-25(21)29-15-13-28(2)14-16-29/h8-11,17,19H,5-7,12-16,18H2,1-4H3
• InChIKey: MAZQUBSBOKJDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-propylpyridine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-propylpyridine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-6-(2,5-dimethoxyphenyl)-2-(4-methyl-1-piperazinyl)-N-propylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0378294
• LogD (pH = 7.4): 3.6544414
• Log P: 3.9808276
• 摩尔折射率: 132.4703 cm^3
• 极化性: 51.563725 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.56
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5