2-methyl-6-[2-(thiophen-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 624469
• 分子式: C22H21N3S
• 平均质量: 359.48724
• 单一同位素质量: 359.14561869
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cscc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cscc1
• InChI: InChI=1S/C22H21N3S/c1-15-5-4-8-20(23-15)22-21-18(17-6-2-3-7-19(17)24-21)9-11-25(22)13-16-10-12-26-14-16/h2-8,10,12,14,22,24H,9,11,13H2,1H3
• InChIKey: UODYHUKNEWDLFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.129136
• LogD (pH = 7.4): 4.4048667
• Log P: 4.409808
• 摩尔折射率: 106.863 cm^3
• 极化性: 42.36486 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.35
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3