1-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1H-1,3-benzodiazole

• ChemBase编号: 777867
• 分子式: C23H21N5S
• 平均质量: 399.51134
• 单一同位素质量: 399.1517667
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2nccs2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C23H21N5S/c1-27-19-9-5-4-8-18(19)26-23(27)22-21-16(15-6-2-3-7-17(15)25-21)10-12-28(22)14-20-24-11-13-29-20/h2-9,11,13,22,25H,10,12,14H2,1H3
• InChIKey: PBHZKBHHYMHXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1,3-benzodiazole
• 别名: 1-(1-methyl-1H-benzimidazol-2-yl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.207952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.876939
• LogD (pH = 7.4): 3.9482641
• Log P: 3.9492567
• 摩尔折射率: 115.5144 cm^3
• 极化性: 46.70488 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.42
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3