N-({7-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 594844
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: n1(cnc2c1cccc2)CC(=O)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C25H25N5O2S/c1-17-21(12-27-24(31)10-18-7-9-33-15-18)20-6-8-29(13-19(20)11-26-17)25(32)14-30-16-28-22-4-2-3-5-23(22)30/h2-5,7,9,11,15-16H,6,8,10,12-14H2,1H3,(H,27,31)
• InChIKey: CUGNYSFILUCCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-[2-(1,3-benzodiazol-1-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(1H-benzimidazol-1-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.077401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3928096
• LogD (pH = 7.4): 1.8309419
• Log P: 1.8390291
• 摩尔折射率: 127.6671 cm^3
• 极化性: 49.753857 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.56
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6