2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 679311
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1cnc(nc1)c1occc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H17N3O3/c23-19(24)16-8-14-4-1-2-5-15(14)12-22(16)11-13-9-20-18(21-10-13)17-6-3-7-25-17/h1-7,9-10,16H,8,11-12H2,(H,23,24)
• InChIKey: NZKJONVMGZZCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-{[2-(2-furyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7080146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.045437153
• LogD (pH = 7.4): -0.090459645
• Log P: -0.04513586
• 摩尔折射率: 102.8191 cm^3
• 极化性: 35.797092 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.37
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4