N-({3-methyl-7-[2-(morpholin-4-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 578402
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C22H28N4O3S/c1-15-20(12-24-21(27)17-4-10-30-14-17)19-3-5-26(13-18(19)11-23-15)22(28)16(2)25-6-8-29-9-7-25/h4,10-11,14,16H,3,5-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: VWBCFOAFXCFRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(morpholin-4-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(morpholin-4-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[2-(4-morpholinyl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22412229
• LogD (pH = 7.4): 0.9009301
• Log P: 0.9161169
• 摩尔折射率: 117.307 cm^3
• 极化性: 44.535152 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5