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

• ChemBase编号: 551994
• 分子式: C23H23N3S
• 平均质量: 373.51382
• 单一同位素质量: 373.16126875
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c(ccs1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1sccc1C
• InChI: InChI=1S/C23H23N3S/c1-15-11-13-27-21(15)14-26-12-10-18-17-7-3-4-8-19(17)25-22(18)23(26)20-9-5-6-16(2)24-20/h3-9,11,13,23,25H,10,12,14H2,1-2H3
• InChIKey: CLZZDFZWLFBNQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4012685
• LogD (pH = 7.4): 5.0368514
• Log P: 5.0556693
• 摩尔折射率: 111.6883 cm^3
• 极化性: 44.12687 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.53
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3