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

• ChemBase编号: 614367
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(onc1C1CC1)C(Nc1c2c(nc(cc2C)C)ncn1)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)C1CC1)Nc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C18H22N6O/c1-9(2)14(18-23-15(24-25-18)12-5-6-12)22-17-13-10(3)7-11(4)21-16(13)19-8-20-17/h7-9,12,14H,5-6H2,1-4H3,(H,19,20,21,22)
• InChIKey: CLMVTDQGBHQFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7138288
• LogD (pH = 7.4): 3.7230704
• Log P: 3.7231896
• 摩尔折射率: 98.4252 cm^3
• 极化性: 35.941307 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5