8-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 408124
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1Cc2c([nH]c3c2cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C18H16N6O/c1-11-3-4-14-12(9-11)13-10-23(8-5-15(13)20-14)17(25)16-21-18-19-6-2-7-24(18)22-16/h2-4,6-7,9,20H,5,8,10H2,1H3
• InChIKey: KGDULBKFXIZYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.775772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3883827
• LogD (pH = 7.4): 2.3883827
• Log P: 2.3883827
• 摩尔折射率: 106.1754 cm^3
• 极化性: 35.71137 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.59
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 1