2-methyl-4-(piperidin-4-yl)-6-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 432748
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n1c(onc1c1ccncc1)C1N(c2nc(nc(c2)C2CCNCC2)C)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H25N7O/c1-14-24-17(15-4-8-22-9-5-15)13-19(25-14)28-12-2-3-18(28)21-26-20(27-29-21)16-6-10-23-11-7-16/h6-7,10-11,13,15,18,22H,2-5,8-9,12H2,1H3
• InChIKey: FTGYXUAOFXXIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(piperidin-4-yl)-6-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-(piperidin-4-yl)-6-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 2-methyl-4-piperidin-4-yl-6-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.43218267
• LogD (pH = 7.4): 0.49252078
• Log P: 2.989427
• 摩尔折射率: 122.2081 cm^3
• 极化性: 42.09189 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.11
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4