N-(2-hydroxyethyl)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 564497
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1C)N1CCN(CC1)C)Cc1nccn1C
• InChI: InChI=1S/C18H27N7O2/c1-14-15(12-20-18(21-14)24-8-6-22(2)7-9-24)17(27)25(10-11-26)13-16-19-4-5-23(16)3/h4-5,12,26H,6-11,13H2,1-3H3
• InChIKey: HBDNWSXZRVXQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8914237
• LogD (pH = 7.4): -0.89132893
• Log P: -0.6742089
• 摩尔折射率: 104.6937 cm^3
• 极化性: 38.639694 Å^3
• 极化表面积: 90.62 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: -0.35
• LOG S: -2.93
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6