2-methyl-5-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine

• ChemBase编号: 370227
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12C(N(C(=O)c3ncc(nc3)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C23H21N5O/c1-14-6-5-9-19(26-14)22-21-17(16-7-3-4-8-18(16)27-21)10-11-28(22)23(29)20-13-24-15(2)12-25-20/h3-9,12-13,22,27H,10-11H2,1-2H3
• InChIKey: ZEYCHMSWIGHVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
• 别名: 2-[(5-methyl-2-pyrazinyl)carbonyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.03969
• LogD (pH = 7.4): 2.0674715
• Log P: 2.0678377
• 摩尔折射率: 109.992 cm^3
• 极化性: 43.194366 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -6.12
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2