N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 458820
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1CCNc1nc(nc2c1CCNC2)c1cnccc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C19H23N7O/c1-12(2)17-24-16(27-26-17)6-9-22-19-14-5-8-21-11-15(14)23-18(25-19)13-4-3-7-20-10-13/h3-4,7,10,12,21H,5-6,8-9,11H2,1-2H3,(H,22,23,25)
• InChIKey: UWQJTWPRFJQUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.90357
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1111988
• LogD (pH = 7.4): 1.8746828
• Log P: 2.6683278
• 摩尔折射率: 115.6001 cm^3
• 极化性: 39.053143 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 0.24
• LOG S: -2.37
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6