13-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 395841
• 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)CC3c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C19H18N4O4/c1-9-4-10(2)23-19(20-9)16-12(7-15(24)21-18(16)22-23)11-5-13(25-3)17-14(6-11)26-8-27-17/h4-6,12H,7-8H2,1-3H3,(H,21,22,24)
• InChIKey: LGJRKVGBAHXUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 13-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 10-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dimethyl-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.372285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.008116
• LogD (pH = 7.4): 2.008076
• Log P: 2.00812
• 摩尔折射率: 108.8299 cm^3
• 极化性: 36.542942 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 2