N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 327721
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: C1(C(C1C(=O)N1Cc2c(c(CNC(=O)c3cc4nc[nH]c4cc3)c(nc2)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C26H31N5O2/c1-15-19(12-28-23(32)16-6-7-20-21(10-16)30-14-29-20)18-8-9-31(13-17(18)11-27-15)24(33)22-25(2,3)26(22,4)5/h6-7,10-11,14,22H,8-9,12-13H2,1-5H3,(H,28,32)(H,29,30)
• InChIKey: OJCGQIMRXAKYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.757364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8657057
• LogD (pH = 7.4): 2.129989
• Log P: 2.1340995
• 摩尔折射率: 127.5609 cm^3
• 极化性: 49.779243 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -5.46
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4