7-(5-tert-butyl-2-methoxybenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 650177
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1OC)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)C(C)(C)C
• InChI: InChI=1S/C18H23N3O4S/c1-18(2,3)12-5-6-15(25-4)16(9-12)26(23,24)21-8-7-13-14(10-21)19-11-20-17(13)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,20,22)
• InChIKey: CUOBTNXJTFOHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-tert-butyl-2-methoxybenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-tert-butyl-2-methoxybenzenesulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-tert-butyl-2-methoxyphenyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4519306
• LogD (pH = 7.4): 1.4478393
• Log P: 1.4519885
• 摩尔折射率: 99.7246 cm^3
• 极化性: 38.57943 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 3