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

• ChemBase编号: 386208
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(c(c2)OC)OC)OC)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc(OC)c(c(c1)OC)OC)C)c1cnn(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-11-17(12-6-15(26-3)19(28-5)16(7-12)27-4)14(8-21)20(22)24-18(11)13-9-23-25(2)10-13/h6-7,9-10H,1-5H3,(H2,22,24)
• InChIKey: ZCVFRPKKCGLJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5252125
• LogD (pH = 7.4): 2.5257628
• Log P: 2.52577
• 摩尔折射率: 117.8712 cm^3
• 极化性: 42.197487 Å^3
• 极化表面积: 108.21 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: 2.27
• LOG S: -4.17
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5