2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 853698
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)N(C)C)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1cnc(nc1)N(C)C)C#N)C
• InChI: InChI=1S/C19H22N8/c1-5-6-27-11-16(12(2)25-27)17-7-14(15(8-20)18(21)24-17)13-9-22-19(23-10-13)26(3)4/h7,9-11H,5-6H2,1-4H3,(H2,21,24)
• InChIKey: LZCSQLKMVABQRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.08699
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3583355
• LogD (pH = 7.4): 2.359369
• Log P: 2.3593824
• 摩尔折射率: 118.3434 cm^3
• 极化性: 41.373783 Å^3
• 极化表面积: 109.54 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: 3.35
• LOG S: -4.97
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 5