2,4-dimethyl-5-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole

• ChemBase编号: 337504
• 分子式: C24H23N3OS
• 平均质量: 401.52392
• 单一同位素质量: 401.15618337
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2cc(ccc2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C24H23N3OS/c1-14-7-6-8-17(13-14)22-21-19(18-9-4-5-10-20(18)26-21)11-12-27(22)24(28)23-15(2)25-16(3)29-23/h4-10,13,22,26H,11-12H2,1-3H3
• InChIKey: GGYGCGWDQDTNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3976045
• LogD (pH = 7.4): 4.397691
• Log P: 4.3976917
• 摩尔折射率: 117.1647 cm^3
• 极化性: 45.422886 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.85
• LOG S: -7.1
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2