2-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 384581
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c21-17(26)16-9-12-5-1-2-6-13(12)11-25(16)20(28)14-10-23-18(24-19(14)27)15-7-3-4-8-22-15/h1-8,10,16H,9,11H2,(H2,21,26)(H,23,24,27)
• InChIKey: OAYWFNXIDWDFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4618502
• LogD (pH = 7.4): 2.461618
• Log P: 2.461886
• 摩尔折射率: 112.345 cm^3
• 极化性: 38.82486 Å^3
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.597874

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.0
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 3