2-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-5-yl]acetic acid

• ChemBase编号: 702940
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(c2c(CC(=O)O)cncn2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1ncncc1CC(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-23-14-5-11-3-4-20(9-13(11)6-15(14)24-2)17-12(7-16(21)22)8-18-10-19-17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,22)
• InChIKey: GAFWPBSGKMRMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-5-yl]acetic acid
• IUPAC传统名: [4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]acetic acid
• 别名: [4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-5-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.324518
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.09982738
• LogD (pH = 7.4): -1.4705998
• Log P: 0.400846
• 摩尔折射率: 89.6206 cm^3
• 极化性: 33.25942 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.1
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5