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

• ChemBase编号: 697506
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1C)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-14-16(12-21-18(22-14)15-6-4-3-5-7-15)19(26)24(10-11-25)13-17-20-8-9-23(17)2/h3-9,12,25H,10-11,13H2,1-2H3
• InChIKey: OPGCUBZTICKFQS-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-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.556442
• LogD (pH = 7.4): 1.1095598
• Log P: 1.1275789
• 摩尔折射率: 109.6801 cm^3
• 极化性: 37.728073 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6