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

• ChemBase编号: 392387
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-23-8-7-19-16(23)13-24(9-10-25)17(26)14-11-20-18(21-12-14)22-15-5-3-2-4-6-15/h2-8,11-12,25H,9-10,13H2,1H3,(H,20,21,22)
• InChIKey: QHWVMTQDXNJAJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.804713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13061793
• LogD (pH = 7.4): 0.66152245
• Log P: 0.6791833
• 摩尔折射率: 98.1097 cm^3
• 极化性: 36.44286 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.74
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7