dimethyl({[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine

• ChemBase编号: 397036
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNS(=O)(=O)N(C)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N5O3S/c1-15-19(13-24-31(29,30)25(2)3)18-9-10-27(14-17(18)12-23-15)22(28)21-11-16-7-5-6-8-20(16)26(21)4/h5-8,11-12,24H,9-10,13-14H2,1-4H3
• InChIKey: DBEJVSHLASBIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[3-methyl-7-(1-methylindole-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-({3-methyl-7-[(1-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.870174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4534773
• LogD (pH = 7.4): 0.6199121
• Log P: 0.62268835
• 摩尔折射率: 121.2336 cm^3
• 极化性: 47.737526 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.88
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3