5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 677900
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H18N6O/c25-18(24-8-3-13(4-9-24)16-20-6-7-21-16)15-11-22-17(23-12-15)14-2-1-5-19-10-14/h1-2,5-7,10-13H,3-4,8-9H2,(H,20,21)
• InChIKey: VJBWDONQDKMWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13761748
• LogD (pH = 7.4): 0.6369593
• Log P: 0.6832639
• 摩尔折射率: 104.04 cm^3
• 极化性: 35.647377 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.4
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3