4-hydroxy-N-[3-(1H-indol-1-yl)propyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 663393
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H19N7O2/c27-18(15-10-22-17(24-19(15)28)11-26-13-20-12-23-26)21-7-3-8-25-9-6-14-4-1-2-5-16(14)25/h1-2,4-6,9-10,12-13H,3,7-8,11H2,(H,21,27)(H,22,24,28)
• InChIKey: LMLRTOCVMHSUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(1H-indol-1-yl)propyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(indol-1-yl)propyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(1H-indol-1-yl)propyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.78083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0583265
• LogD (pH = 7.4): 2.058364
• Log P: 2.058542
• 摩尔折射率: 116.1302 cm^3
• 极化性: 39.593864 Å^3
• 极化表面积: 110.75 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: 1.23
• LOG S: -3.0
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7