3-[2-amino-4-(3-acetamidopyrrolidin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase编号: 829343
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(NC(=O)C)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(C1)NC(=O)C)N
• InChI: InChI=1S/C14H21N5O3/c1-8-11(3-4-12(21)22)13(18-14(15)16-8)19-6-5-10(7-19)17-9(2)20/h10H,3-7H2,1-2H3,(H,17,20)(H,21,22)(H2,15,16,18)
• InChIKey: YAARVHMIBODOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-(3-acetamidopyrrolidin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-(3-acetamidopyrrolidin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
• 别名: 3-{4-[3-(acetylamino)pyrrolidin-1-yl]-2-amino-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.045674
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3646636
• LogD (pH = 7.4): -2.49242
• Log P: -2.3749216
• 摩尔折射率: 82.5711 cm^3
• 极化性: 30.24202 Å^3
• 极化表面积: 121.44 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: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.89
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5