N-{4-[2-amino-3-cyano-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]phenyl}acetamide

• ChemBase编号: 406095
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)NC(=O)C)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-12(2)21(28)26-9-8-18-17(11-26)19(16(10-22)20(23)25-18)14-4-6-15(7-5-14)24-13(3)27/h4-7,12H,8-9,11H2,1-3H3,(H2,23,25)(H,24,27)
• InChIKey: YUKPDEIOPJEITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-amino-3-cyano-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[2-amino-3-cyano-6-(2-methylpropanoyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]phenyl}acetamide
• 别名: N-[4-(2-amino-3-cyano-6-isobutyryl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.171413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7426689
• LogD (pH = 7.4): 1.7436495
• Log P: 1.743662
• 摩尔折射率: 109.3829 cm^3
• 极化性: 41.593513 Å^3
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.15
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 3