N-ethyl-5-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 665456
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C17H28N6O/c1-2-18-17-19-13-15(14-20-17)16(24)23-11-9-22(10-12-23)8-7-21-5-3-4-6-21/h13-14H,2-12H2,1H3,(H,18,19,20)
• InChIKey: MOFKLVIXOBLFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2719564
• LogD (pH = 7.4): -2.003346
• Log P: 0.12766156
• 摩尔折射率: 98.0927 cm^3
• 极化性: 36.214466 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.7
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6