N-[3-(3-oxopiperazin-1-yl)propyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 406289
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(C(=O)NCCCN2CC(=O)NCC2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H23N5O2/c1-2-4-13-12(9-16-11-19-13)15(22)18-5-3-7-20-8-6-17-14(21)10-20/h9,11H,2-8,10H2,1H3,(H,17,21)(H,18,22)
• InChIKey: FHPWZCAGSHWYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-oxopiperazin-1-yl)propyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3-oxopiperazin-1-yl)propyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[3-(3-oxopiperazin-1-yl)propyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.573553
• LogD (pH = 7.4): -0.8240843
• Log P: -0.7976774
• 摩尔折射率: 84.2358 cm^3
• 极化性: 31.75302 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.78
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7