3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-butylbenzamide

• ChemBase编号: 719930
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(cc(nc1N)c1cc(C(=O)NCCCC)ccc1)N1CCN(CC1)C
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C20H28N6O/c1-3-4-8-22-19(27)16-7-5-6-15(13-16)17-14-18(24-20(21)23-17)26-11-9-25(2)10-12-26/h5-7,13-14H,3-4,8-12H2,1-2H3,(H,22,27)(H2,21,23,24)
• InChIKey: FUVCADUECCYGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-butylbenzamide
• IUPAC传统名: 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-butylbenzamide
• 别名: 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-butylbenzamide

理论计算性质

JChem

• Acid pKa: 14.90978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.105005845
• LogD (pH = 7.4): 2.4354002
• Log P: 2.8805075
• 摩尔折射率: 110.7738 cm^3
• 极化性: 41.96957 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6