2-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole

• ChemBase编号: 603291
• 分子式: C23H23N3S2
• 平均质量: 405.57882
• 单一同位素质量: 405.13333975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1sc(nc1)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C23H23N3S2/c1-15-24-13-18(28-15)14-26-12-11-20-19-5-3-4-6-21(19)25-22(20)23(26)16-7-9-17(27-2)10-8-16/h3-10,13,23,25H,11-12,14H2,1-2H3
• InChIKey: FLXCODYNTIVVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole
• IUPAC传统名: 2-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole
• 别名: 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.27155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.541358
• LogD (pH = 7.4): 5.0134897
• Log P: 5.0245214
• 摩尔折射率: 119.9618 cm^3
• 极化性: 47.259552 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.0
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3