N-ethyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 336101
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C19H26N6O/c1-4-24(14-16-5-7-20-8-6-16)18(26)17-13-21-19(22-15(17)2)25-11-9-23(3)10-12-25/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: CAKJRQYYQNQEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-methyl-2-(4-methylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.80216503
• LogD (pH = 7.4): 0.7754378
• Log P: 0.97665614
• 摩尔折射率: 103.8146 cm^3
• 极化性: 38.50276 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: 0.99
• LOG S: -1.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5