2-methyl-7-[2-(4-methylphenoxy)ethanesulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 394880
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)C)CC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-3-5-14(6-4-12)24-9-10-25(22,23)20-8-7-15-16(11-20)18-13(2)19-17(15)21/h3-6H,7-11H2,1-2H3,(H,18,19,21)
• InChIKey: OWFSIOZSHVVVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[2-(4-methylphenoxy)ethanesulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[2-(4-methylphenoxy)ethanesulfonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{[2-(4-methylphenoxy)ethyl]sulfonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.221707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30836105
• LogD (pH = 7.4): 0.30268365
• Log P: 0.3084363
• 摩尔折射率: 94.6542 cm^3
• 极化性: 36.784454 Å^3
• 极化表面积: 88.07 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: 2.17
• LOG S: -3.7
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 4