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

• ChemBase编号: 836889
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cnc(nc1)N(C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N(C)C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H20N8/c1-10-16(11(2)26(5)24-10)15-6-13(14(7-19)17(20)23-15)12-8-21-18(22-9-12)25(3)4/h6,8-9H,1-5H3,(H2,20,23)
• InChIKey: NMOFJBFTJBSWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088001
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.677807
• LogD (pH = 7.4): 1.6795905
• Log P: 1.6796132
• 摩尔折射率: 114.2205 cm^3
• 极化性: 39.447872 Å^3
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 3