2-amino-6-cyclobutyl-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 475295
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(cc(nc1N)C1CCC1)c1cc(c(cc1)OC)COC)C#N
• Canonical SMILES: COCc1cc(ccc1OC)c1cc(nc(c1C#N)N)C1CCC1
• InChI: InChI=1S/C19H21N3O2/c1-23-11-14-8-13(6-7-18(14)24-2)15-9-17(12-4-3-5-12)22-19(21)16(15)10-20/h6-9,12H,3-5,11H2,1-2H3,(H2,21,22)
• InChIKey: FTTYJHPTUUYQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-[4-methoxy-3-(methoxymethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.573557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0847952
• LogD (pH = 7.4): 3.0980947
• Log P: 3.098267
• 摩尔折射率: 94.3948 cm^3
• 极化性: 36.803642 Å^3
• 极化表面积: 81.16 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: 3.78
• LOG S: -5.05
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5