N-ethyl-5-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 395726
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C17H24N6O/c1-2-19-17-20-11-14(12-21-17)16(24)23-8-4-3-5-15(23)6-9-22-10-7-18-13-22/h7,10-13,15H,2-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: QHJGUVMFZTVTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.319176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20020558
• LogD (pH = 7.4): 0.6644638
• Log P: 0.73311985
• 摩尔折射率: 95.1006 cm^3
• 极化性: 34.784176 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6