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

• ChemBase编号: 476492
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C22H23N5/c1-14-6-5-9-19(24-14)22-21-17(16-7-3-4-8-18(16)26-21)10-11-27(22)13-20-23-12-15(2)25-20/h3-9,12,22,26H,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: CMWHRGXIWBLDMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.048409
• LogD (pH = 7.4): 2.6952822
• Log P: 2.715433
• 摩尔折射率: 106.6305 cm^3
• 极化性: 42.294617 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.92
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3