(1-methyl-1H-imidazol-2-yl)(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 443013
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cnc(nc2)c2ncccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-25-11-8-22-20(25)18(27)16-5-9-26(10-6-16)14-15-12-23-19(24-13-15)17-4-2-3-7-21-17/h2-4,7-8,11-13,16,18,27H,5-6,9-10,14H2,1H3
• InChIKey: VTZNYURJBSCSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.180895
• LogD (pH = 7.4): 0.8244762
• Log P: 1.3996234
• 摩尔折射率: 114.2259 cm^3
• 极化性: 40.397842 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.32
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5