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

• ChemBase编号: 536905
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H21N5O/c1-14-17(11-22-19(23-14)16-7-8-16)20(26)24-18(12-25-10-9-21-13-25)15-5-3-2-4-6-15/h2-6,9-11,13,16,18H,7-8,12H2,1H3,(H,24,26)
• InChIKey: XCQIDTUWQBXWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4667355
• LogD (pH = 7.4): 2.0410697
• Log P: 2.1149836
• 摩尔折射率: 99.5358 cm^3
• 极化性: 37.54042 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6