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

• ChemBase编号: 711982
• 分子式: C23H27N3
• 平均质量: 345.48058
• 单一同位素质量: 345.22049788
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H27N3/c1-16(2)8-7-14-26-15-13-19-18-10-4-5-11-20(18)25-22(19)23(26)21-12-6-9-17(3)24-21/h4-12,16,23,25H,13-15H2,1-3H3/b8-7+
• InChIKey: OQWHNOWFIDSSDV-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[(2E)-4-methylpent-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-[(2E)-4-methylpent-2-en-1-yl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 2-[(2E)-4-methyl-2-penten-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): 4.417903
• LogD (pH = 7.4): 4.7480106
• Log P: 4.754366
• 摩尔折射率: 109.1304 cm^3
• 极化性: 43.16923 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.95
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3