2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 766286
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1ncncc1)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)NCc1ccncn1
• InChI: InChI=1S/C20H20N6O2/c1-25-10-15(24-13-25)6-8-26-11-18-16(3-2-4-17(18)20(26)28)19(27)22-9-14-5-7-21-12-23-14/h2-5,7,10,12-13H,6,8-9,11H2,1H3,(H,22,27)
• InChIKey: WGXPDTJWPJNAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-N-(pyrimidin-4-ylmethyl)-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(pyrimidin-4-ylmethyl)isoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5943427
• LogD (pH = 7.4): 0.0897607
• Log P: 0.12738034
• 摩尔折射率: 104.8555 cm^3
• 极化性: 38.625896 Å^3
• 极化表面积: 93.01 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: -1.58
• LOG S: -1.91
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6