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

• ChemBase编号: 373580
• 分子式: C25H21N5O
• 平均质量: 407.46714
• 单一同位素质量: 407.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H21N5O/c1-16-9-10-22-27-21(15-29(22)14-16)25(31)30-13-11-18-17-6-2-3-7-19(17)28-23(18)24(30)20-8-4-5-12-26-20/h2-10,12,14-15,24,28H,11,13H2,1H3
• InChIKey: DVRAUHBANGAZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.525833
• LogD (pH = 7.4): 3.539985
• Log P: 3.540167
• 摩尔折射率: 120.0424 cm^3
• 极化性: 46.186867 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.143884
• 质子受体: 3