N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-sulfonamide

• ChemBase编号: 844544
• 分子式: C20H19N5O3S3
• 平均质量: 473.59156
• 单一同位素质量: 473.06500249
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(CNS(=O)(=O)c3ccsc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C20H19N5O3S3/c1-13-17(9-22-31(27,28)15-3-6-29-12-15)16-2-4-24(10-14(16)8-21-13)19(26)18-11-25-5-7-30-20(25)23-18/h3,5-8,11-12,22H,2,4,9-10H2,1H3
• InChIKey: SLAFKXQRGFVXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-sulfonamide
• IUPAC传统名: N-[(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]thiophene-3-sulfonamide
• 别名: N-{[7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3204476
• LogD (pH = 7.4): 1.4843718
• Log P: 1.4897748
• 摩尔折射率: 131.142 cm^3
• 极化性: 45.579876 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.28
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4