(1-methyl-1H-imidazol-2-yl)({1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl})methanol

• ChemBase编号: 829835
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nc(nc(c2)C(C)C)C)CC1)O
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H27N5O/c1-12(2)15-11-16(21-13(3)20-15)23-8-5-14(6-9-23)17(24)18-19-7-10-22(18)4/h7,10-12,14,17,24H,5-6,8-9H2,1-4H3
• InChIKey: BVVVCGUTGQESEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl})methanol
• IUPAC传统名: [1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1261406
• LogD (pH = 7.4): 2.6025536
• Log P: 2.6860955
• 摩尔折射率: 95.9604 cm^3
• 极化性: 35.993954 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.09
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4