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

• ChemBase编号: 540990
• 分子式: C26H27N5S
• 平均质量: 441.59108
• 单一同位素质量: 441.19871689
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2nc(cs2)C(C)C)nc2c(n1C)cccc2
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H27N5S/c1-16(2)21-15-32-23(27-21)14-31-13-12-18-17-8-4-5-9-19(17)28-24(18)25(31)26-29-20-10-6-7-11-22(20)30(26)3/h4-11,15-16,25,28H,12-14H2,1-3H3
• InChIKey: DOMBHJFPMMFZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(2-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(1-methyl-1H-benzimidazol-2-yl)-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): 5.24607
• LogD (pH = 7.4): 5.323071
• Log P: 5.324149
• 摩尔折射率: 129.3073 cm^3
• 极化性: 52.156662 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.84
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3