4-propyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 553647
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-2-5-14-13(10-19-12-20-14)16(23)22-9-6-18-11-15(22)17(24)21-7-3-4-8-21/h10,12,15,18H,2-9,11H2,1H3
• InChIKey: FMWHBPXFBRILQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-propyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidine
• 别名: 4-propyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 16.839024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.747113
• LogD (pH = 7.4): -0.34181973
• Log P: -0.17557922
• 摩尔折射率: 91.1554 cm^3
• 极化性: 34.7029 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.47
• LOG S: -2.52
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4