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

• ChemBase编号: 835261
• 分子式: C22H25N3
• 平均质量: 331.454
• 单一同位素质量: 331.20484782
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H25N3/c1-15(2)11-13-25-14-12-18-17-8-4-5-9-19(17)24-21(18)22(25)20-10-6-7-16(3)23-20/h4-11,22,24H,12-14H2,1-3H3
• InChIKey: OUQRYEAYLMEGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8712249
• LogD (pH = 7.4): 4.258101
• Log P: 4.2661395
• 摩尔折射率: 104.2628 cm^3
• 极化性: 41.322205 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: 4.29
• LOG S: -5.42
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3