2-amino-4-(2,3-dimethoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 548429
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(c(nc(c2cn(nc2)C)c1C)N)C#N)c1c(c(OC)ccc1)OC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1OC)OC)C)c1cnn(c1)C
• InChI: InChI=1S/C19H19N5O2/c1-11-16(13-6-5-7-15(25-3)18(13)26-4)14(8-20)19(21)23-17(11)12-9-22-24(2)10-12/h5-7,9-10H,1-4H3,(H2,21,23)
• InChIKey: SEYAVYNXBQPOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,3-dimethoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dimethoxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,3-dimethoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6832144
• LogD (pH = 7.4): 2.6834383
• Log P: 2.6834412
• 摩尔折射率: 111.408 cm^3
• 极化性: 39.696423 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.21
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4