2-methyl-6-{2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 327807
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1sc(nc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C22H22N4S/c1-14-6-5-9-20(24-14)22-21-18(17-7-3-4-8-19(17)25-21)10-11-26(22)13-16-12-23-15(2)27-16/h3-9,12,22,25H,10-11,13H2,1-2H3
• InChIKey: VTBFJKDSLXOMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 1-(6-methyl-2-pyridinyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.23755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3890991
• LogD (pH = 7.4): 3.5413327
• Log P: 3.5436633
• 摩尔折射率: 109.1904 cm^3
• 极化性: 43.224102 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3