(2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(5-methylpyrazine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 341945
• 分子式: C25H24FN5O2
• 平均质量: 445.4887632
• 单一同位素质量: 445.19140325
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C25H24FN5O2/c1-16-11-29-23(14-27-16)25(33)31-10-9-20-19(15-31)12-28-17(2)21(20)13-30-24(32)8-7-18-5-3-4-6-22(18)26/h3-8,11-12,14H,9-10,13,15H2,1-2H3,(H,30,32)/b8-7+
• InChIKey: ZFLQWDYOTPNKQO-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(5-methylpyrazine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(5-methylpyrazine-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(5-methyl-2-pyrazinyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.3459015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3071266
• LogD (pH = 7.4): 1.4752493
• Log P: 1.4779222
• 摩尔折射率: 123.7421 cm^3
• 极化性: 46.06618 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: 2.04
• LOG S: -6.55
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5