N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 470008
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H16N4O3/c1-10-20-12(7-15(23)21-10)8-19-18(25)14-9-22-6-5-11-3-2-4-13(16(11)22)17(14)24/h2-4,7,9H,5-6,8H2,1H3,(H,19,25)(H,20,21,23)
• InChIKey: IKRKAFUSRQNJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.5
• LOG S: -2.53
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 93.8075 cm^3
• 极化性: 34.047882 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.279286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0056878068
• LogD (pH = 7.4): -0.010660369
• Log P: -0.005616744