N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 724972
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(noc1CNc1c2c(nc(cc2C)C)ncn1)C1CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H16N6O/c1-8-5-9(2)19-15-12(8)14(17-7-18-15)16-6-11-20-13(21-22-11)10-3-4-10/h5,7,10H,3-4,6H2,1-2H3,(H,16,17,18,19)
• InChIKey: VNMYGXKFHQWXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.128153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3147526
• LogD (pH = 7.4): 2.324459
• Log P: 2.3245842
• 摩尔折射率: 84.9357 cm^3
• 极化性: 30.431795 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.94
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4