1-[2-(dimethylamino)-4-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 438521
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)CC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C17H26N8O/c1-5-24-11-19-22-15(24)6-8-18-16-13-7-9-25(12(2)26)10-14(13)20-17(21-16)23(3)4/h11H,5-10H2,1-4H3,(H,18,20,21)
• InChIKey: NRGWRUMRBRKWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.5425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8596781
• LogD (pH = 7.4): -0.2863173
• Log P: -0.27033287
• 摩尔折射率: 104.6608 cm^3
• 极化性: 36.96255 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.71
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6