2-amino-6-cyclopropyl-4-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 627140
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(cc(nc1N)C1CC1)c1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: COc1cc(ccc1OC)c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C17H17N3O2/c1-21-15-6-5-11(7-16(15)22-2)12-8-14(10-3-4-10)20-17(19)13(12)9-18/h5-8,10H,3-4H2,1-2H3,(H2,19,20)
• InChIKey: DWRDNNNXLXAJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-(3,4-dimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.564762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6085963
• LogD (pH = 7.4): 2.6201017
• Log P: 2.6202505
• 摩尔折射率: 84.6899 cm^3
• 极化性: 33.107265 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4