4-hydroxy-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 725104
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H19N7O2/c1-13-8-14-4-2-3-5-16(14)26(13)7-6-21-18(27)15-9-22-17(24-19(15)28)10-25-12-20-11-23-25/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,21,27)(H,22,24,28)
• InChIKey: NZRCMRLMOHFEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(2-methylindol-1-yl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.779111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1417959
• LogD (pH = 7.4): 2.1418328
• Log P: 2.1420116
• 摩尔折射率: 116.4145 cm^3
• 极化性: 39.5157 Å^3
• 极化表面积: 110.75 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: 1.42
• LOG S: -3.16
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6