N-methyl-9-oxo-N-[1-(pyrimidin-4-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 580552
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(c1ccncn1)C
• InChI: InChI=1S/C19H18N4O2/c1-12(16-6-8-20-11-21-16)22(2)19(25)15-10-23-9-7-13-4-3-5-14(17(13)23)18(15)24/h3-6,8,10-12H,7,9H2,1-2H3
• InChIKey: XDLKXLZUDQXKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-9-oxo-N-[1-(pyrimidin-4-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-methyl-9-oxo-N-[1-(pyrimidin-4-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-methyl-6-oxo-N-(1-pyrimidin-4-ylethyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.50458
• LogD (pH = 7.4): 1.5046021
• Log P: 1.5046023
• 摩尔折射率: 95.5016 cm^3
• 极化性: 35.32824 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.2
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3