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

• ChemBase编号: 517163
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(OC)cccc1c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C20H24N4O2/c1-3-4-10-26-19-13(6-5-7-17(19)25-2)18-14(11-21)20(22)24-16-8-9-23-12-15(16)18/h5-7,23H,3-4,8-10,12H2,1-2H3,(H2,22,24)
• InChIKey: NZNRKOAGDKCPLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.433193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4398516
• LogD (pH = 7.4): 0.91028124
• Log P: 2.6610436
• 摩尔折射率: 102.5526 cm^3
• 极化性: 40.16736 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.55
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6