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

• ChemBase编号: 557732
• 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)C1CCC1)N)C#N)c1c(OC)cccc1OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(OC)cccc1OC)C1CCC1
• InChI: InChI=1S/C18H19N3O2/c1-22-15-7-4-8-16(23-2)17(15)12-9-14(11-5-3-6-11)21-18(20)13(12)10-19/h4,7-9,11H,3,5-6H2,1-2H3,(H2,20,21)
• InChIKey: GQNUFJUASDXOCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0631597
• LogD (pH = 7.4): 3.064798
• Log P: 3.064819
• 摩尔折射率: 89.2909 cm^3
• 极化性: 34.95893 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.65
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4