2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-cyclobutanecarbonyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 721407
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c3cn(c(c3)C#N)CC)c(c(nc1CCN(C2)C(=O)C1CCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)CC)CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H22N6O/c1-2-26-11-14(8-15(26)9-22)19-16(10-23)20(24)25-18-6-7-27(12-17(18)19)21(28)13-4-3-5-13/h8,11,13H,2-7,12H2,1H3,(H2,24,25)
• InChIKey: ZIPZIMLDZCDJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-cyclobutanecarbonyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-cyclobutanecarbonyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.206284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9228079
• LogD (pH = 7.4): 1.9232541
• Log P: 1.9232599
• 摩尔折射率: 107.3219 cm^3
• 极化性: 40.975784 Å^3
• 极化表面积: 111.73 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: 2.88
• LOG S: -4.65
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 3