4-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 592898
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C14H18N6O/c1-9-8-17-12(18-9)13(21)20-6-3-10(4-7-20)11-2-5-16-14(15)19-11/h2,5,8,10H,3-4,6-7H2,1H3,(H,17,18)(H2,15,16,19)
• InChIKey: UDYKACALKOFMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.015633412
• LogD (pH = 7.4): -0.011014475
• Log P: -0.010894673
• 摩尔折射率: 79.6517 cm^3
• 极化性: 29.212452 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.31
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2