2-methyl-4-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole

• ChemBase编号: 638797
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(sc1)C)C2C(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H21N3OS/c1-11(2)18-17-14(13-6-4-5-7-15(13)21-17)8-9-22(18)19(23)16-10-24-12(3)20-16/h4-7,10-11,18,21H,8-9H2,1-3H3
• InChIKey: URKGMICUCVIDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• IUPAC传统名: 4-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-2-methyl-1,3-thiazole
• 别名: 1-isopropyl-2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284734
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.526138
• LogD (pH = 7.4): 3.526141
• Log P: 3.5261412
• 摩尔折射率: 96.5075 cm^3
• 极化性: 37.818737 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: 2.5
• LOG S: -3.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2