N,4-dimethyl-2-(4-methylpiperazin-1-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 732640
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1C)N1CCN(CC1)C)C)c1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-5-18(16-7-6-8-21-13-16)25(4)19(27)17-14-22-20(23-15(17)2)26-11-9-24(3)10-12-26/h6-8,13-14,18H,5,9-12H2,1-4H3
• InChIKey: URTSVETXULIQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(4-methylpiperazin-1-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-(4-methylpiperazin-1-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: N,4-dimethyl-2-(4-methylpiperazin-1-yl)-N-(1-pyridin-3-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17886025
• LogD (pH = 7.4): 1.3584008
• Log P: 1.5589457
• 摩尔折射率: 108.0088 cm^3
• 极化性: 40.342552 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.73
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5