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

• ChemBase编号: 704147
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(onc1CCNc1c2c(nc(cc2C)C)ncn1)C1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H22N6O/c1-11-9-12(2)22-17-15(11)16(20-10-21-17)19-8-7-14-23-18(25-24-14)13-5-3-4-6-13/h9-10,13H,3-8H2,1-2H3,(H,19,20,21,22)
• InChIKey: OLLLOESZFRAKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.673845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3447924
• LogD (pH = 7.4): 3.3557022
• Log P: 3.355843
• 摩尔折射率: 98.8371 cm^3
• 极化性: 35.865685 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: 2.13
• LOG S: -3.49
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5