2-amino-4-(4-hydroxy-2-methoxyphenyl)-6-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 491126
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)CC(C)C)c1c(cc(cc1)O)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1OC)O)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)10-24-7-6-17-16(11-24)19(15(9-21)20(22)23-17)14-5-4-13(25)8-18(14)26-3/h4-5,8,12,25H,6-7,10-11H2,1-3H3,(H2,22,23)
• InChIKey: FRGWGAKTTDDRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-2-methoxyphenyl)-6-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-2-methoxyphenyl)-6-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-2-methoxyphenyl)-6-isobutyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.644572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17549697
• LogD (pH = 7.4): 1.906915
• Log P: 2.2542932
• 摩尔折射率: 103.2356 cm^3
• 极化性: 40.089848 Å^3
• 极化表面积: 95.4 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: 3.1
• LOG S: -3.09
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4