1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 657638
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H19N5O3/c1-8-9(6-15-13(16-8)17(2)3)11(19)18-5-4-14-7-10(18)12(20)21/h6,10,14H,4-5,7H2,1-3H3,(H,20,21)
• InChIKey: WRWJEFATFCQUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-2-carboxylic acid
• 别名: 1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9748688
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0539832
• LogD (pH = 7.4): -3.2038286
• Log P: -3.0554383
• 摩尔折射率: 77.1455 cm^3
• 极化性: 28.585295 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.15
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3