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

• ChemBase编号: 477099
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(nc(c(c1C)CC)C)CCNc1c2c(nc(n1)C)CN(C(=O)C)CC2
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H28N6O/c1-6-16-12(2)23-25(13(16)3)10-8-20-19-17-7-9-24(15(5)26)11-18(17)21-14(4)22-19/h6-11H2,1-5H3,(H,20,21,22)
• InChIKey: RWPAEOUBKHKQIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.134272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3742939
• LogD (pH = 7.4): 1.5850596
• Log P: 1.5885195
• 摩尔折射率: 115.8311 cm^3
• 极化性: 38.267006 Å^3
• 极化表面积: 75.94 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: 2.09
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5