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

• ChemBase编号: 735312
• 分子式: C24H22F3N5O2
• 平均质量: 469.4589896
• 单一同位素质量: 469.17255963
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)c4ncc(nc4)C)c(nc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: Cc1ncc(nc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H22F3N5O2/c1-13-8-30-21(11-28-13)24(34)31-10-18-14(2)29-9-15-12-32(6-5-16(15)18)22(33)7-17-19(25)3-4-20(26)23(17)27/h3-4,8-9,11H,5-7,10,12H2,1-2H3,(H,31,34)
• InChIKey: WRHQFMYWJARZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0674148
• LogD (pH = 7.4): 1.2355604
• Log P: 1.2382339
• 摩尔折射率: 118.4806 cm^3
• 极化性: 43.884266 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: 3.69
• LOG S: -6.28
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5