2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 561744
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1Cc2c([nH]c3c2cc(cc3)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C20H27N7O/c1-13(2)25(4)11-19-22-23-24-27(19)12-20(28)26-8-7-18-16(10-26)15-9-14(3)5-6-17(15)21-18/h5-6,9,13,21H,7-8,10-12H2,1-4H3
• InChIKey: AVDMLQNKZRVNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• 别名: N-methyl-N-({1-[2-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)-2-propanamine

理论计算性质

JChem

• Acid pKa: 15.775929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27190378
• LogD (pH = 7.4): 1.2735409
• Log P: 1.3268954
• 摩尔折射率: 122.3097 cm^3
• 极化性: 42.36418 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4