5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 449074
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(N3CCC(CC3)OCc3ncccc3)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-15-13-22-20(24-19(15)18-6-10-23-25(18)2)26-11-7-17(8-12-26)27-14-16-5-3-4-9-21-16/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3
• InChIKey: OJPZZXFOCYXRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2697818
• LogD (pH = 7.4): 2.2802477
• Log P: 2.2803822
• 摩尔折射率: 116.0922 cm^3
• 极化性: 40.665577 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5