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

• ChemBase编号: 457793
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N)C1COCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1COCC1)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)17(22)21-5-3-14-13(8-21)15(11-4-6-23-9-11)12(7-18)16(19)20-14/h10-11H,3-6,8-9H2,1-2H3,(H2,19,20)
• InChIKey: ZGDFUSZGDOGKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.490446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91364515
• LogD (pH = 7.4): 0.9145921
• Log P: 0.9146042
• 摩尔折射率: 88.4458 cm^3
• 极化性: 33.037125 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.96
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 2