N-[3-(4-methylpiperazin-1-yl)butyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 688803
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(ncc(C(=O)NCCC(N2CCN(CC2)C)C)cn1)Nc1ccccc1
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H28N6O/c1-16(26-12-10-25(2)11-13-26)8-9-21-19(27)17-14-22-20(23-15-17)24-18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: NQSNCYFTNSGVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)butyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)butyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3612072
• LogD (pH = 7.4): 0.37390852
• Log P: 1.5850625
• 摩尔折射率: 108.483 cm^3
• 极化性: 41.004005 Å^3
• 极化表面积: 73.39 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: 2
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7