N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 774726
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n1c(n(nc1C)CCNc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H19N7/c1-9-7-10(2)19-15-13(9)14(17-8-18-15)16-5-6-22-12(4)20-11(3)21-22/h7-8H,5-6H2,1-4H3,(H,16,17,18,19)
• InChIKey: OPLQTYMDCFKZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.951244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5876157
• LogD (pH = 7.4): 1.5992606
• Log P: 1.5994108
• 摩尔折射率: 99.588 cm^3
• 极化性: 31.80062 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.8
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4