2-methyl-6-[2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 548842
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(=O)c2nonc2C)C(c2c(c3c([nH]2)cccc3)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nonc1C
• InChI: InChI=1S/C21H19N5O2/c1-12-6-5-9-17(22-12)20-19-15(14-7-3-4-8-16(14)23-19)10-11-26(20)21(27)18-13(2)24-28-25-18/h3-9,20,23H,10-11H2,1-2H3
• InChIKey: VNGNKOVQJOLTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-methyl-6-[2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)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): 2.0638816
• LogD (pH = 7.4): 2.0916615
• Log P: 2.092028
• 摩尔折射率: 104.6764 cm^3
• 极化性: 40.08951 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.43
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2