2-amino-6-cyclobutyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 710441
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)cc(nc1N)C1CCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)OC)C1CCC1
• InChI: InChI=1S/C19H21N3O3/c1-23-16-7-12(8-17(24-2)18(16)25-3)13-9-15(11-5-4-6-11)22-19(21)14(13)10-20/h7-9,11H,4-6H2,1-3H3,(H2,21,22)
• InChIKey: UYUILGIVHKVHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-(3,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.55422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.897494
• LogD (pH = 7.4): 2.9070249
• Log P: 2.907148
• 摩尔折射率: 95.7541 cm^3
• 极化性: 37.46438 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.72
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5