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

• ChemBase编号: 821683
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1CNc1c2c(nc(cc2C)C)ncn1)C1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H22N6O/c1-11-8-12(2)22-18-15(11)17(20-10-21-18)19-9-14-23-16(24-25-14)13-6-4-3-5-7-13/h8,10,13H,3-7,9H2,1-2H3,(H,19,20,21,22)
• InChIKey: NGJWBZFAIAEGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-cyclohexyl-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): 3.57547
• LogD (pH = 7.4): 3.5851767
• Log P: 3.5853019
• 摩尔折射率: 98.7387 cm^3
• 极化性: 35.941566 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: 2.39
• LOG S: -3.71
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4