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

• ChemBase编号: 845851
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C17H14N4O3/c22-14-6-11(19-9-20-14)7-18-17(24)13-8-21-5-4-10-2-1-3-12(15(10)21)16(13)23/h1-3,6,8-9H,4-5,7H2,(H,18,24)(H,19,20,22)
• InChIKey: ODMIHFXKOVDGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-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-[(6-hydroxypyrimidin-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-[(6-hydroxypyrimidin-4-yl)methyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.65056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0030525
• LogD (pH = 7.4): 1.0030303
• Log P: 1.0030543
• 摩尔折射率: 88.4054 cm^3
• 极化性: 32.288094 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.06
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3