N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 489644
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(NC(=O)c2c(nc(nc2)c2ccccc2)O)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-2-25-17(21-11-22-25)15(12-8-9-12)23-18(26)14-10-20-16(24-19(14)27)13-6-4-3-5-7-13/h3-7,10-12,15H,2,8-9H2,1H3,(H,23,26)(H,20,24,27)
• InChIKey: DZLSCUXEFMZLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1950927
• LogD (pH = 7.4): 3.1949594
• Log P: 3.1951344
• 摩尔折射率: 122.8559 cm^3
• 极化性: 38.03411 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6