4-(2-ethylpyrimidine-5-carbonyl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 453231
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C(=O)(N1CCN(C(=O)c2cnc(nc2)CC)CC1)N(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C14H21N5O2/c1-4-12-15-9-11(10-16-12)13(20)18-5-7-19(8-6-18)14(21)17(2)3/h9-10H,4-8H2,1-3H3
• InChIKey: FXCUFBGIQVLXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2063727
• LogD (pH = 7.4): -0.20636053
• Log P: -0.20636038
• 摩尔折射率: 79.6368 cm^3
• 极化性: 29.545048 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.78
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2