4-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 470082
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: C(=O)(N1CCN(C(=O)c2cnc(nc2)NCC)CC1)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C14H22N6O2/c1-4-15-13-16-9-11(10-17-13)12(21)19-5-7-20(8-6-19)14(22)18(2)3/h9-10H,4-8H2,1-3H3,(H,15,16,17)
• InChIKey: MDKMBDUKOBMOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95616674
• LogD (pH = 7.4): -0.9560806
• Log P: -0.9560795
• 摩尔折射率: 85.2739 cm^3
• 极化性: 30.777536 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3