5-methyl-N-({3-methyl-7-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 627114
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c2c(CN(CC2)C/C=C/c2ccccc2)cnc1C)CNC(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1c(C)ncc2c1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H27N5O/c1-18-13-28-24(16-26-18)25(31)29-15-23-19(2)27-14-21-17-30(12-10-22(21)23)11-6-9-20-7-4-3-5-8-20/h3-9,13-14,16H,10-12,15,17H2,1-2H3,(H,29,31)/b9-6+
• InChIKey: GORITZZCAMMIFI-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({3-methyl-7-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-({3-methyl-7-[(2E)-3-phenylprop-2-en-1-yl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-({3-methyl-7-[(2E)-3-phenyl-2-propen-1-yl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.29767975
• LogD (pH = 7.4): 1.5003725
• Log P: 2.0832827
• 摩尔折射率: 123.7695 cm^3
• 极化性: 46.637276 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.797061
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 3.58
• LOG S: -5.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5