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

• ChemBase编号: 750653
• 分子式: C23H23N5O3S2
• 平均质量: 481.59042
• 单一同位素质量: 481.12423162
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(CNS(=O)(=O)Cc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C23H23N5O3S2/c1-16-20(12-25-33(30,31)15-17-5-3-2-4-6-17)19-7-8-27(13-18(19)11-24-16)22(29)21-14-28-9-10-32-23(28)26-21/h2-6,9-11,14,25H,7-8,12-13,15H2,1H3
• InChIKey: YYCLMCIJPLUFRM-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]-1-phenylmethanesulfonamide
• 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]-1-phenylmethanesulfonamide
• 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}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.07861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.302135
• LogD (pH = 7.4): 1.4680004
• Log P: 1.471469
• 摩尔折射率: 138.6236 cm^3
• 极化性: 48.696815 Å^3
• 极化表面积: 96.67 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: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.82
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5