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

• ChemBase编号: 441508
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(c(nc(cc1c1cnc(nc1)SCC)C1CCC1)N)C#N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)C1CCC1
• InChI: InChI=1S/C16H17N5S/c1-2-22-16-19-8-11(9-20-16)12-6-14(10-4-3-5-10)21-15(18)13(12)7-17/h6,8-10H,2-5H2,1H3,(H2,18,21)
• InChIKey: KFNJMVIVFVNMBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.459879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0140843
• LogD (pH = 7.4): 3.0166516
• Log P: 3.0166843
• 摩尔折射率: 90.5315 cm^3
• 极化性: 34.893814 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: 3.74
• LOG S: -4.93
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4