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

• ChemBase编号: 434585
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)c2ncccc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H17N5O2/c16-15(14(21)22)4-6-20(10-15)9-11-7-18-13(19-8-11)12-3-1-2-5-17-12/h1-3,5,7-8H,4,6,9-10,16H2,(H,21,22)
• InChIKey: WDQWKHLWULDOOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0234532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.430175
• LogD (pH = 7.4): -2.365353
• Log P: -2.3618925
• 摩尔折射率: 90.788 cm^3
• 极化性: 31.811968 Å^3
• 极化表面积: 105.23 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: 7
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.44
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 4