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

• ChemBase编号: 686721
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3/c1-15-8-7-9-16(23-15)14-25-13-12-18-17-10-5-6-11-19(17)24-20(18)21(25)22(2,3)4/h5-11,21,24H,12-14H2,1-4H3
• InChIKey: PHFRDVRIYGMOQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4371026
• LogD (pH = 7.4): 4.334843
• Log P: 4.375008
• 摩尔折射率: 103.2118 cm^3
• 极化性: 41.553722 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: 4.87
• LOG S: -4.18
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3