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

• ChemBase编号: 696727
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cnc(nc1)CC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1cnc(nc1)CC)c(c(n2)N)C#N
• InChI: InChI=1S/C19H22N6O/c1-3-5-17(26)25-7-6-15-14(11-25)18(13(8-20)19(21)24-15)12-9-22-16(4-2)23-10-12/h9-10H,3-7,11H2,1-2H3,(H2,21,24)
• InChIKey: GYECSZKSQHBUHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.155224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7475612
• LogD (pH = 7.4): 1.7478964
• Log P: 1.7479006
• 摩尔折射率: 100.462 cm^3
• 极化性: 38.53913 Å^3
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.52
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 4