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

• ChemBase编号: 651143
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(onc1CNc1nc(nc2c1CCNC2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc(NCc2noc(n2)c2ccc3c(c2)OCO3)c2c(n1)CNCC2
• InChI: InChI=1S/C18H18N6O3/c1-10-21-13-7-19-5-4-12(13)17(22-10)20-8-16-23-18(27-24-16)11-2-3-14-15(6-11)26-9-25-14/h2-3,6,19H,4-5,7-9H2,1H3,(H,20,21,22)
• InChIKey: MAWLBVLNMQBCLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.88902
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.12604783
• LogD (pH = 7.4): 1.6108348
• Log P: 2.2127817
• 摩尔折射率: 109.4973 cm^3
• 极化性: 37.011055 Å^3
• 极化表面积: 107.22 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: 8
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.61
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 4