5-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-13-yl}-2-methoxybenzoic acid

• ChemBase编号: 331563
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C19H18N4O4/c1-9-6-10(2)23-18(20-9)16-12(8-15(24)21-17(16)22-23)11-4-5-14(27-3)13(7-11)19(25)26/h4-7,12H,8H2,1-3H3,(H,25,26)(H,21,22,24)
• InChIKey: NZHXYMOZIKDAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}-2-methoxybenzoic acid
• 别名: 5-(2,4-dimethyl-8-oxo-7,8,9,10-tetrahydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-10-yl)-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.684788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22875671
• LogD (pH = 7.4): -1.2691971
• Log P: 2.0424695
• 摩尔折射率: 110.3192 cm^3
• 极化性: 36.408466 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 3