13-[1-(2-methoxyethyl)-1H-imidazol-2-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: 778415
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C17H20N6O2/c1-10-8-11(2)23-17(19-10)14-12(9-13(24)20-15(14)21-23)16-18-4-5-22(16)6-7-25-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,20,21,24)
• InChIKey: PTSNGDGLFLJSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[1-(2-methoxyethyl)-1H-imidazol-2-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-[1-(2-methoxyethyl)imidazol-2-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-[1-(2-methoxyethyl)-1H-imidazol-2-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: 11.362929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.112607405
• LogD (pH = 7.4): 0.69962597
• Log P: 0.722366
• 摩尔折射率: 104.9461 cm^3
• 极化性: 34.49773 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.29
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4