1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase编号: 709138
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N12C(N(C(=O)CCc3c(n(nc3C)C)C)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: O=C(N1CCCN2C1c1ccccc1C2=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-15(14(2)22(3)21-13)9-10-18(25)23-11-6-12-24-19(23)16-7-4-5-8-17(16)20(24)26/h4-5,7-8,19H,6,9-12H2,1-3H3
• InChIKey: YWPGWCTYRKOBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC传统名: 1-[3-(trimethylpyrazol-4-yl)propanoyl]-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• 别名: 1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

理论计算性质

JChem

• Acid pKa: 15.785737
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5174971
• LogD (pH = 7.4): 1.5199854
• Log P: 1.5200173
• 摩尔折射率: 111.3762 cm^3
• 极化性: 37.49117 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3