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

• ChemBase编号: 739041
• 分子式: C20H25N3S
• 平均质量: 339.4976
• 单一同位素质量: 339.17691882
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H25N3S/c1-13-21-11-14(24-13)12-23-10-9-16-15-7-5-6-8-17(15)22-18(16)19(23)20(2,3)4/h5-8,11,19,22H,9-10,12H2,1-4H3
• InChIKey: KWAZLDUZQRQHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.363375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8722262
• LogD (pH = 7.4): 4.172701
• Log P: 4.2941356
• 摩尔折射率: 100.7326 cm^3
• 极化性: 40.142887 Å^3
• 极化表面积: 31.92 Å^2