2-amino-5-methyl-6-(propan-2-yl)-4-(2,4,6-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 852709
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(c(nc(c1C)C(C)C)N)C#N)c1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1c1c(C#N)c(N)nc(c1C)C(C)C)OC
• InChI: InChI=1S/C19H23N3O3/c1-10(2)18-11(3)16(13(9-20)19(21)22-18)17-14(24-5)7-12(23-4)8-15(17)25-6/h7-8,10H,1-6H3,(H2,21,22)
• InChIKey: KYYDSPUCUQFHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4340491
• LogD (pH = 7.4): 3.4396544
• Log P: 3.4397264
• 摩尔折射率: 97.9965 cm^3
• 极化性: 38.119698 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.88
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5