N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 492252
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(cnc1)CNC(=O)c1c(nc(nc1)COc1ccccc1)O)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H19N5O3/c25-18(22-9-14-8-20-12-24(14)13-6-7-13)16-10-21-17(23-19(16)26)11-27-15-4-2-1-3-5-15/h1-5,8,10,12-13H,6-7,9,11H2,(H,22,25)(H,21,23,26)
• InChIKey: RVKVEOOMCDGCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.568053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5777688
• LogD (pH = 7.4): 2.105314
• Log P: 2.140096
• 摩尔折射率: 99.1311 cm^3
• 极化性: 37.097847 Å^3
• 极化表面积: 102.16 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7