(1-methyl-1H-imidazol-2-yl)({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl})methanol

• ChemBase编号: 614868
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nc(c3cn(nc3)C)ccn2)CC1)O
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H23N7O/c1-23-10-7-19-17(23)16(26)13-4-8-25(9-5-13)18-20-6-3-15(22-18)14-11-21-24(2)12-14/h3,6-7,10-13,16,26H,4-5,8-9H2,1-2H3
• InChIKey: QODGUFGIFHJXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8264646
• LogD (pH = 7.4): 1.1829135
• Log P: 1.1909633
• 摩尔折射率: 110.8432 cm^3
• 极化性: 38.31081 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.28
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4