6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylimidazo[1,2-a]pyridine

• ChemBase编号: 346020
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cn3c(nc(c3)C)cc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C21H20N4O2/c1-13-10-25-11-14(3-6-20(25)22-13)21(26)24-8-7-19-17(12-24)16-9-15(27-2)4-5-18(16)23-19/h3-6,9-11,23H,7-8,12H2,1-2H3
• InChIKey: DMJATMTUPQTUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 6-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylimidazo[1,2-a]pyridine
• 别名: 8-methoxy-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93636
• LogD (pH = 7.4): 1.5651072
• Log P: 1.585664
• 摩尔折射率: 104.8595 cm^3
• 极化性: 39.990116 Å^3
• 极化表面积: 62.63 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.47
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2