3-amino-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 641896
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C1(C(=O)O)(CN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c21-20(19(25)26)8-9-24(13-20)12-14-10-22-18(23-11-14)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,10-11H,8-9,12-13,21H2,(H,25,26)
• InChIKey: MAEKPVZSYSJJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2603915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5916936
• LogD (pH = 7.4): -0.5222026
• Log P: -0.5189387
• 摩尔折射率: 109.7671 cm^3
• 极化性: 40.22945 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 1.38
• LOG S: -4.99
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4