ethyl 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 545475
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H23N5O3/c1-5-23-15(22)20-8-6-19(7-9-20)13(21)12-10-16-14(18(3)4)17-11(12)2/h10H,5-9H2,1-4H3
• InChIKey: ICGCGVRETQGBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3150721
• LogD (pH = 7.4): 0.3160287
• Log P: 0.31604093
• 摩尔折射率: 87.2537 cm^3
• 极化性: 32.10983 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.04
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4