N-ethyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 688788
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C16H24N6O2/c1-2-18-16-19-9-12(10-20-16)14(23)22-8-5-17-11-13(22)15(24)21-6-3-4-7-21/h9-10,13,17H,2-8,11H2,1H3,(H,18,19,20)
• InChIKey: JXWIWEZMTYHPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.297126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.515286
• LogD (pH = 7.4): -1.1099232
• Log P: -0.9436818
• 摩尔折射率: 92.2244 cm^3
• 极化性: 34.098988 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -1.45
• LOG S: -1.7
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4