N,N-dimethyl-4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 659106
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H23N5O2/c1-4-5-13-12(10-16-11-17-13)14(21)19-6-8-20(9-7-19)15(22)18(2)3/h10-11H,4-9H2,1-3H3
• InChIKey: XTZRQGIRGRPHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(4-propylpyrimidin-5-yl)carbonyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18799298
• LogD (pH = 7.4): -0.18797712
• Log P: -0.18797693
• 摩尔折射率: 84.2049 cm^3
• 极化性: 31.375523 Å^3
• 极化表面积: 69.64 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: 0
• Log P: -0.29
• LOG S: -2.49
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3