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

• ChemBase编号: 492421
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)NCC)CC1)N
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C12H19N5O2/c1-2-14-11-15-5-9(6-16-11)7-17-4-3-12(13,8-17)10(18)19/h5-6H,2-4,7-8,13H2,1H3,(H,18,19)(H,14,15,16)
• InChIKey: AXTAIGRADBKCPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.3857619
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4686167
• LogD (pH = 7.4): -2.9599798
• Log P: -2.9730465
• 摩尔折射率: 72.7942 cm^3
• 极化性: 27.27851 Å^3
• 极化表面积: 104.37 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: 3
• Log P: -0.5
• LOG S: -2.78
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5