6-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 449518
• 分子式: C23H20N4O3S
• 平均质量: 432.4949
• 单一同位素质量: 432.12561152
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H20N4O3S/c1-31-14-8-6-13(7-9-14)21-20-16(15-4-2-3-5-17(15)24-20)10-11-27(21)22(29)18-12-19(28)26-23(30)25-18/h2-9,12,21,24H,10-11H2,1H3,(H2,25,26,28,30)
• InChIKey: MZQVMAICVIIIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.811858
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6081176
• LogD (pH = 7.4): 2.5920124
• Log P: 2.6083272
• 摩尔折射率: 120.8181 cm^3
• 极化性: 46.6551 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -5.81
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 2