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

• ChemBase编号: 778269
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cnc(nc1)SCC)C#N)N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H19N7S/c1-5-26-18-21-8-12(9-22-18)13-6-15(23-17(20)14(13)7-19)16-10(2)24-25(4)11(16)3/h6,8-9H,5H2,1-4H3,(H2,20,23)
• InChIKey: PWMQTTIJEOQVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.070858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4516659
• LogD (pH = 7.4): 2.452802
• Log P: 2.4528165
• 摩尔折射率: 117.3486 cm^3
• 极化性: 41.394505 Å^3
• 极化表面积: 106.3 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: 1
• Log P: 3.22
• LOG S: -4.88
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 4