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

• ChemBase编号: 582853
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(nc2c(c1NCc1nc(on1)CC(C)C)CCNC2)c1cnccc1
• Canonical SMILES: CC(Cc1onc(n1)CNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C19H23N7O/c1-12(2)8-17-24-16(26-27-17)11-22-19-14-5-7-21-10-15(14)23-18(25-19)13-4-3-6-20-9-13/h3-4,6,9,12,21H,5,7-8,10-11H2,1-2H3,(H,22,23,25)
• InChIKey: VBZMOLULMODKLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.612173
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.11372141
• LogD (pH = 7.4): 1.8771622
• Log P: 2.669056
• 摩尔折射率: 115.4758 cm^3
• 极化性: 39.129906 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: 0.47
• LOG S: -1.26
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6