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

• ChemBase编号: 745752
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(cc(nc1N)c1cc(c(c(c1)OC)OC)OC)C1CC1)C#N
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1nc(N)c(c(c1)C1CC1)C#N
• InChI: InChI=1S/C18H19N3O3/c1-22-15-6-11(7-16(23-2)17(15)24-3)14-8-12(10-4-5-10)13(9-19)18(20)21-14/h6-8,10H,4-5H2,1-3H3,(H2,20,21)
• InChIKey: DFMKEODREZUXNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.582602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.715863
• LogD (pH = 7.4): 2.7185123
• Log P: 2.7185464
• 摩尔折射率: 91.179 cm^3
• 极化性: 35.621284 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: 3.02
• LOG S: -4.42
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5