4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 603454
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCC(CC1)c1ncc[nH]1)C(C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)12-9-13(21-16(17)20-12)15(23)22-7-3-11(4-8-22)14-18-5-6-19-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,19)(H2,17,20,21)
• InChIKey: HGSAAJFUSGJBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: 4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.895886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4639078
• LogD (pH = 7.4): 1.1873747
• Log P: 1.2326275
• 摩尔折射率: 88.8531 cm^3
• 极化性: 32.875504 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.81
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3