N-cyclopropyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 681330
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C22H29N5OS/c1-16-20(14-23-22(24-16)26-12-10-25(2)11-13-26)21(28)27(18-6-7-18)15-17-4-8-19(29-3)9-5-17/h4-5,8-9,14,18H,6-7,10-13,15H2,1-3H3
• InChIKey: VGDZYVPRNSCMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(methylthio)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2623428
• LogD (pH = 7.4): 2.7318032
• Log P: 2.9313023
• 摩尔折射率: 121.193 cm^3
• 极化性: 45.39515 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6