2-amino-6-(2,5-dimethylthiophen-3-yl)-4-[2-(ethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 326145
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)NCC)C#N)N)c(sc(c1)C)C
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1cc(sc1C)C
• InChI: InChI=1S/C18H18N6S/c1-4-21-18-22-8-12(9-23-18)14-6-16(24-17(20)15(14)7-19)13-5-10(2)25-11(13)3/h5-6,8-9H,4H2,1-3H3,(H2,20,24)(H,21,22,23)
• InChIKey: NNCKVYHAJYXLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-[2-(ethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-[2-(ethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethyl-3-thienyl)-4-[2-(ethylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.908206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7134526
• LogD (pH = 7.4): 3.714514
• Log P: 3.7145276
• 摩尔折射率: 103.3081 cm^3
• 极化性: 39.528214 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.22
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4