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

• ChemBase编号: 627672
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12c(ncnc1CN(C(=O)C1CC1)CC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(CCc1c[nH]nc1)C)C1CC1
• InChI: InChI=1S/C17H22N6O/c1-22(6-4-12-8-20-21-9-12)16-14-5-7-23(17(24)13-2-3-13)10-15(14)18-11-19-16/h8-9,11,13H,2-7,10H2,1H3,(H,20,21)
• InChIKey: NQODFGSWDZXEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-methyl-N-[2-(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: 15.512665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1193364
• LogD (pH = 7.4): 1.1387496
• Log P: 1.1390029
• 摩尔折射率: 93.5199 cm^3
• 极化性: 34.180748 Å^3
• 极化表面积: 78.01 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: 0.54
• LOG S: -2.04
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5