2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 478118
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(cc2)O)CN(C)C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)CN(C)C)O)C)c1cnn(c1)C
• InChI: InChI=1S/C20H22N6O/c1-12-18(13-5-6-17(27)14(7-13)10-25(2)3)16(8-21)20(22)24-19(12)15-9-23-26(4)11-15/h5-7,9,11,27H,10H2,1-4H3,(H2,22,24)
• InChIKey: BIBRKPNVPFCEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.1559663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22764972
• LogD (pH = 7.4): 1.1319193
• Log P: 1.261639
• 摩尔折射率: 119.0052 cm^3
• 极化性: 42.328854 Å^3
• 极化表面积: 103.99 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: 2
• Log P: 2.22
• LOG S: -2.42
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 4