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

• ChemBase编号: 712051
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC(COC)CC
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)cc(n2)C)CC
• InChI: InChI=1S/C14H20N4O/c1-5-11(7-19-4)18-14-12-9(2)6-10(3)17-13(12)15-8-16-14/h6,8,11H,5,7H2,1-4H3,(H,15,16,17,18)
• InChIKey: DALLTPUAUTVOBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.833721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1263258
• LogD (pH = 7.4): 2.1364136
• Log P: 2.1365438
• 摩尔折射率: 78.3427 cm^3
• 极化性: 29.047121 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.42
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5