2-amino-4-(2-ethylpyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 408408
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12c(c(c(nc1CCN(C2)c1ccccc1)N)C#N)c1cnc(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CN(CC2)c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-2-19-24-11-14(12-25-19)20-16(10-22)21(23)26-18-8-9-27(13-17(18)20)15-6-4-3-5-7-15/h3-7,11-12H,2,8-9,13H2,1H3,(H2,23,26)
• InChIKey: OXUBTXMUNYARKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.418928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3574705
• LogD (pH = 7.4): 3.361823
• Log P: 3.3618789
• 摩尔折射率: 107.4614 cm^3
• 极化性: 40.643307 Å^3
• 极化表面积: 91.72 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: 1
• Log P: 2.81
• LOG S: -4.46
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3