3-[5-(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 669787
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(noc1C1CN(c2c3c(nc(n2)C)CNCC3)CCC1)c1cnccc1
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2onc(n2)c2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H23N7O/c1-13-23-17-11-22-8-6-16(17)19(24-13)27-9-3-5-15(12-27)20-25-18(26-28-20)14-4-2-7-21-10-14/h2,4,7,10,15,22H,3,5-6,8-9,11-12H2,1H3
• InChIKey: PZGGCEUOWDVWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-methyl-4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2769587
• LogD (pH = 7.4): 2.0187206
• Log P: 2.6174688
• 摩尔折射率: 118.0774 cm^3
• 极化性: 40.17532 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.79
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3