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

• ChemBase编号: 464289
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1cnc(nc1)N1CCCC1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2/c24-18(25)17-9-15-5-1-2-6-16(15)13-23(17)12-14-10-20-19(21-11-14)22-7-3-4-8-22/h1-2,5-6,10-11,17H,3-4,7-9,12-13H2,(H,24,25)
• InChIKey: SDMZFMQALWSJJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.4732763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.085043095
• LogD (pH = 7.4): -0.17312586
• Log P: -0.08423429
• 摩尔折射率: 96.9327 cm^3
• 极化性: 36.419903 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.74
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4