2-amino-6-cyclopropyl-4-[2-(ethylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 535874
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: c1(c(nc(cc1c1cnc(nc1)SCC)C1CC1)N)C#N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C15H15N5S/c1-2-21-15-18-7-10(8-19-15)11-5-13(9-3-4-9)20-14(17)12(11)6-16/h5,7-9H,2-4H2,1H3,(H2,17,20)
• InChIKey: LZQAZADRAXTTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[2-(ethylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[2-(ethylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-[2-(ethylthio)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.459778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5695188
• LogD (pH = 7.4): 2.572083
• Log P: 2.5721157
• 摩尔折射率: 85.9305 cm^3
• 极化性: 33.049885 Å^3
• 极化表面积: 88.48 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: 1
• Log P: 3.4
• LOG S: -4.54
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4