2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5-methyl-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 473516
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(c(c(nc1N)C(C)C)C)c1cc(Cn2ncnc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1c(C#N)c(N)nc(c1C)C(C)C
• InChI: InChI=1S/C20H22N6O/c1-12(2)19-13(3)18(16(8-21)20(22)25-19)14-5-6-17(27-4)15(7-14)9-26-11-23-10-24-26/h5-7,10-12H,9H2,1-4H3,(H2,22,25)
• InChIKey: AWDWTGDNQOFKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5-methyl-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-isopropyl-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-isopropyl-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.185121
• LogD (pH = 7.4): 3.2204132
• Log P: 3.2208824
• 摩尔折射率: 117.7602 cm^3
• 极化性: 40.357033 Å^3
• 极化表面积: 102.64 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: 3.34
• LOG S: -4.96
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 5