2-[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 845639
• 分子式: C18H17N7O3
• 平均质量: 379.37268
• 单一同位素质量: 379.13928744
• SMILES: N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C18H17N7O3/c19-16(26)14-5-11-3-1-2-4-12(11)7-25(14)18(28)13-6-21-15(23-17(13)27)8-24-10-20-9-22-24/h1-4,6,9-10,14H,5,7-8H2,(H2,19,26)(H,21,23,27)
• InChIKey: GLNDEKJTGVSRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.756798
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7360512
• LogD (pH = 7.4): 0.73607856
• Log P: 0.7362669
• 摩尔折射率: 111.6636 cm^3
• 极化性: 36.808002 Å^3
• 极化表面积: 140.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.03
• LOG S: -1.54
• 极化表面积: 140.12 Å^2
• 可自由旋转的化学键: 4