N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 466598
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-17(11-22-19(24-14)16-7-8-16)20(26)23-12-18-21-9-10-25(18)13-15-5-3-2-4-6-15/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,23,26)
• InChIKey: HRYRQCNTGKBDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.45
• 极化表面积: 72.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.462112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6465001
• LogD (pH = 7.4): 2.1659362
• Log P: 2.1816356
• 摩尔折射率: 99.7162 cm^3
• 极化性: 37.461567 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6