N-({7-[2-(2,6-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 319521
• 分子式: C23H21F2N5O2
• 平均质量: 437.4419464
• 单一同位素质量: 437.16633138
• SMILES: N1(C(=O)Cc2c(F)cccc2F)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H21F2N5O2/c1-14-18(11-29-23(32)21-12-26-6-7-27-21)16-5-8-30(13-15(16)10-28-14)22(31)9-17-19(24)3-2-4-20(17)25/h2-4,6-7,10,12H,5,8-9,11,13H2,1H3,(H,29,32)
• InChIKey: BEERWTNTZPWVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,6-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({7-[2-(2,6-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• 别名: N-({7-[(2,6-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.433084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7933439
• LogD (pH = 7.4): 0.9614881
• Log P: 0.9641618
• 摩尔折射率: 113.6727 cm^3
• 极化性: 42.371223 Å^3
• 极化表面积: 88.08 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: 3.11
• LOG S: -5.17
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5