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

• ChemBase编号: 385659
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2nc(c(c(c2C)c2c(cc(cc2)O)OC)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1OC)O)C)c1cnn(c1)C
• InChI: InChI=1S/C18H17N5O2/c1-10-16(13-5-4-12(24)6-15(13)25-3)14(7-19)18(20)22-17(10)11-8-21-23(2)9-11/h4-6,8-9,24H,1-3H3,(H2,20,22)
• InChIKey: QTVDDQALMLDXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.446049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5367222
• LogD (pH = 7.4): 2.500386
• Log P: 2.537547
• 摩尔折射率: 106.9257 cm^3
• 极化性: 37.77362 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.24
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 3