2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

• ChemBase编号: 739474
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(c2nc(N3CC(c4nc(no4)CCOC)CCC3)ncc2C)n(ncc1)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C19H25N7O2/c1-13-11-20-19(23-17(13)15-6-8-21-25(15)2)26-9-4-5-14(12-26)18-22-16(24-28-18)7-10-27-3/h6,8,11,14H,4-5,7,9-10,12H2,1-3H3
• InChIKey: NICAWYJEEFNKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine
• IUPAC传统名: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidine
• 别名: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4544861
• LogD (pH = 7.4): 2.456869
• Log P: 2.4568994
• 摩尔折射率: 118.1594 cm^3
• 极化性: 40.220947 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.57
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6