N-[(2-ethoxypyridin-3-yl)methyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 637727
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(c(C(=O)NCc2c(nccc2)OCC)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-27-18-15(6-5-7-20-18)12-21-17(26)16-13-22-19(23-14(16)2)25-10-8-24(3)9-11-25/h5-7,13H,4,8-12H2,1-3H3,(H,21,26)
• InChIKey: HASACOODKFZSKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.938531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.48162815
• LogD (pH = 7.4): 0.9895625
• Log P: 1.1897664
• 摩尔折射率: 105.6946 cm^3
• 极化性: 39.198322 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6