2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 373018
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(N2Cc3c(CC2)cccc3)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18(25)14-5-8-20-17(11-14)16-6-9-21-19(22-16)23-10-7-13-3-1-2-4-15(13)12-23/h1-6,8-9,11H,7,10,12H2,(H,24,25)
• InChIKey: SHHIHKNEYIXCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6412616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.551989
• LogD (pH = 7.4): 0.11250489
• Log P: 3.1890976
• 摩尔折射率: 94.5106 cm^3
• 极化性: 36.37269 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.63
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3