3-[2-(dimethylamino)-4-methylpyrimidine-5-amido]pyrrolidine-3-carboxylic acid

• ChemBase编号: 795107
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: C1(NC(=O)c2c(nc(nc2)N(C)C)C)(C(=O)O)CCNC1
• Canonical SMILES: OC(=O)C1(CNCC1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H19N5O3/c1-8-9(6-15-12(16-8)18(2)3)10(19)17-13(11(20)21)4-5-14-7-13/h6,14H,4-5,7H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: OCEKVJNLIUUDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-4-methylpyrimidine-5-amido]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-[2-(dimethylamino)-4-methylpyrimidine-5-amido]pyrrolidine-3-carboxylic acid
• 别名: 3-({[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}amino)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9022905
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.140754
• LogD (pH = 7.4): -3.139807
• Log P: -3.1395433
• 摩尔折射率: 77.0789 cm^3
• 极化性: 28.58547 Å^3
• 极化表面积: 107.45 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: 3
• Log P: 0.41
• LOG S: -1.69
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4