7-cyclopropanecarbonyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 587219
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n(c(c(c1C)CCNc1c2c(CN(C(=O)C3CC3)CC2)ncn1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1ncnc2c1CCN(C2)C(=O)C1CC1)C
• InChI: InChI=1S/C20H28N6O/c1-4-26-14(3)16(13(2)24-26)7-9-21-19-17-8-10-25(20(27)15-5-6-15)11-18(17)22-12-23-19/h12,15H,4-11H2,1-3H3,(H,21,22,23)
• InChIKey: AZYQEIZSDLWDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.760038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2888664
• LogD (pH = 7.4): 1.3148133
• Log P: 1.3151526
• 摩尔折射率: 118.9909 cm^3
• 极化性: 39.456562 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6