4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 371002
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3/c1-11-19-9-13(15(20-11)12-5-3-2-4-6-12)16(22)21-8-7-18-14(10-21)17(23)24/h2-6,9,14,18H,7-8,10H2,1H3,(H,23,24)
• InChIKey: WCYIRXRZUGGHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8159395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6843152
• LogD (pH = 7.4): -1.797911
• Log P: -1.6838212
• 摩尔折射率: 87.568 cm^3
• 极化性: 34.612434 Å^3
• 极化表面积: 95.42 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: -0.55
• LOG S: -4.49
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3