N,2-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 678578
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(c2c(nc(n1)C)nccc2)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1nc(N(CCc2noc(n2)C)C)c2c(n1)nccc2
• InChI: InChI=1S/C14H16N6O/c1-9-16-13-11(5-4-7-15-13)14(17-9)20(3)8-6-12-18-10(2)21-19-12/h4-5,7H,6,8H2,1-3H3
• InChIKey: NKBFNOXRULCGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.345568
• LogD (pH = 7.4): 2.3456204
• Log P: 2.345621
• 摩尔折射率: 81.4624 cm^3
• 极化性: 29.317602 Å^3
• 极化表面积: 80.83 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: 0
• Log P: -0.45
• LOG S: -3.24
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4