2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}pyridine-3-carbonitrile

• ChemBase编号: 600479
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(cc(nc1N)C1CCC1)c1cc(c(cc1)OC)CN(C)C)C#N
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1cc(nc(c1C#N)N)C1CCC1
• InChI: InChI=1S/C20H24N4O/c1-24(2)12-15-9-14(7-8-19(15)25-3)16-10-18(13-5-4-6-13)23-20(22)17(16)11-21/h7-10,13H,4-6,12H2,1-3H3,(H2,22,23)
• InChIKey: HAXIFGMTLXAWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.573893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5375076
• LogD (pH = 7.4): 2.3244314
• Log P: 3.163887
• 摩尔折射率: 101.3704 cm^3
• 极化性: 39.505295 Å^3
• 极化表面积: 75.17 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.15
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5