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

• ChemBase编号: 442572
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)SCCC)CC1)N
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C13H20N4O2S/c1-2-5-20-12-15-6-10(7-16-12)8-17-4-3-13(14,9-17)11(18)19/h6-7H,2-5,8-9,14H2,1H3,(H,18,19)
• InChIKey: GAZQKTFBGLQAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.81792754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5929302
• LogD (pH = 7.4): -1.3562455
• Log P: -1.3563701
• 摩尔折射率: 79.9325 cm^3
• 极化性: 31.03996 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -4.13
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6