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

• ChemBase编号: 330428
• 分子式: C26H23N5O4
• 平均质量: 469.49192
• 单一同位素质量: 469.17500424
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C26H23N5O4/c1-16-20(12-28-25(32)17-5-6-22-23(10-17)35-15-34-22)19-7-9-31(13-18(19)11-27-16)26(33)21-14-30-8-3-2-4-24(30)29-21/h2-6,8,10-11,14H,7,9,12-13,15H2,1H3,(H,28,32)
• InChIKey: SKVJHYZWPARVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{imidazo[1,2-a]pyridine-2-carbonyl}-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-{imidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-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: 14.52445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3682016
• LogD (pH = 7.4): 1.5407449
• Log P: 1.5434744
• 摩尔折射率: 129.1476 cm^3
• 极化性: 48.140297 Å^3
• 极化表面积: 98.06 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: 1.91
• LOG S: -5.63
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4