N-butyl-N-[(2-fluorophenyl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 405655
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCCC)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN5O/c1-4-5-10-28(16-18-8-6-7-9-20(18)23)21(29)19-15-24-22(25-17(19)2)27-13-11-26(3)12-14-27/h6-9,15H,4-5,10-14,16H2,1-3H3
• InChIKey: DHPLTSZBKONUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6349247
• LogD (pH = 7.4): 3.1045318
• Log P: 3.3041215
• 摩尔折射率: 115.3129 cm^3
• 极化性: 42.743587 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7