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

• ChemBase编号: 654103
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H18N4O2/c25-20(26)18-9-15-5-1-2-6-16(15)13-24(18)12-14-10-22-19(23-11-14)17-7-3-4-8-21-17/h1-8,10-11,18H,9,12-13H2,(H,25,26)
• InChIKey: VNKGXTVRUGKWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.93887895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.021378923
• LogD (pH = 7.4): -0.021254612
• Log P: 0.021639632
• 摩尔折射率: 107.8993 cm^3
• 极化性: 38.028393 Å^3
• 极化表面积: 79.21 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: 2.06
• LOG S: -5.55
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4