2-amino-4-(oxolan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 484782
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(nc(c2c(c(c(cc2)OC)OC)OC)cc1C1COCC1)N)C#N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C19H21N3O4/c1-23-16-5-4-12(17(24-2)18(16)25-3)15-8-13(11-6-7-26-10-11)14(9-20)19(21)22-15/h4-5,8,11H,6-7,10H2,1-3H3,(H2,21,22)
• InChIKey: ZBFCPJNWVBZCJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.446777
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9928249
• LogD (pH = 7.4): 1.993137
• Log P: 1.9931409
• 摩尔折射率: 97.8525 cm^3
• 极化性: 38.160454 Å^3
• 极化表面积: 99.62 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.41
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5