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

• ChemBase编号: 704411
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(c(nc(c1)C1CC1)N)C#N)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(C)c(OC)ccc1c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C18H19N3O2/c1-10-16(22-2)7-6-12(17(10)23-3)13-8-15(11-4-5-11)21-18(20)14(13)9-19/h6-8,11H,4-5H2,1-3H3,(H2,20,21)
• InChIKey: ADKQFENSJZKMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.493912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1281621
• LogD (pH = 7.4): 3.133602
• Log P: 3.1336718
• 摩尔折射率: 89.7311 cm^3
• 极化性: 34.87622 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: 3.7
• LOG S: -4.88
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4