7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 543732
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1sc3c(c1)CCCCC3)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H21N3O2S/c1-11-19-14-10-21(8-7-13(14)17(22)20-11)18(23)16-9-12-5-3-2-4-6-15(12)24-16/h9H,2-8,10H2,1H3,(H,19,20,22)
• InChIKey: FJWUMIBOHCGJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2999778
• LogD (pH = 7.4): 2.2943087
• Log P: 2.3000553
• 摩尔折射率: 94.9177 cm^3
• 极化性: 35.151855 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.24
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1