2-amino-6-(2-methylpropanoyl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 356085
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(c3oc(c4n[nH]cc4)cc3)c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1n[nH]cc1)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C20H20N6O2/c1-11(2)20(27)26-8-6-14-13(10-26)18(12(9-21)19(22)24-14)17-4-3-16(28-17)15-5-7-23-25-15/h3-5,7,11H,6,8,10H2,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: HWYPRUNAFBTSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.301183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8234049
• LogD (pH = 7.4): 1.8234578
• Log P: 1.8234591
• 摩尔折射率: 105.2399 cm^3
• 极化性: 41.36328 Å^3
• 极化表面积: 124.83 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.65
• 极化表面积: 124.83 Å^2
• 可自由旋转的化学键: 3