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

• ChemBase编号: 382827
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3c(cc([nH]3)C)C)CC2)cnc1C)N(C)C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C19H27N5O3S/c1-12-8-13(2)22-18(12)19(25)24-7-6-16-15(11-24)9-20-14(3)17(16)10-21-28(26,27)23(4)5/h8-9,21-22H,6-7,10-11H2,1-5H3
• InChIKey: MQQLDVSWRDSATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-({7-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07609398
• LogD (pH = 7.4): 0.090340845
• Log P: 0.09311714
• 摩尔折射率: 110.2001 cm^3
• 极化性: 42.044613 Å^3
• 极化表面积: 98.4 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: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.53
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3