N-{[7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 374810
• 分子式: C25H23N5O4S
• 平均质量: 489.54622
• 单一同位素质量: 489.14707524
• SMILES: c12nc(CC(=O)N3Cc4c(c(CNC(=O)c5cc6c(OCO6)cc5)c(nc4)C)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C25H23N5O4S/c1-15-20(11-27-24(32)16-2-3-21-22(8-16)34-14-33-21)19-4-5-29(12-17(19)10-26-15)23(31)9-18-13-30-6-7-35-25(30)28-18/h2-3,6-8,10,13H,4-5,9,11-12,14H2,1H3,(H,27,32)
• InChIKey: YSCIYWKIJMVKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3729861
• LogD (pH = 7.4): 1.5544947
• Log P: 1.5573412
• 摩尔折射率: 140.775 cm^3
• 极化性: 48.912926 Å^3
• 极化表面积: 98.06 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: 2.62
• LOG S: -5.49
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5