2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[2-(propylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 763798
• 分子式: C17H17N7S2
• 平均质量: 383.49378
• 单一同位素质量: 383.09868558
• SMILES: c1(nc(sc1C)N)c1nc(c(c(c1)c1cnc(nc1)SCCC)C#N)N
• Canonical SMILES: CCCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1nc(sc1C)N
• InChI: InChI=1S/C17H17N7S2/c1-3-4-25-17-21-7-10(8-22-17)11-5-13(23-15(19)12(11)6-18)14-9(2)26-16(20)24-14/h5,7-8H,3-4H2,1-2H3,(H2,19,23)(H2,20,24)
• InChIKey: OCKAWPCMTPVNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[2-(propylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[2-(propylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-[2-(propylthio)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.476147
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.762163
• LogD (pH = 7.4): 3.7623727
• Log P: 3.7623754
• 摩尔折射率: 107.2944 cm^3
• 极化性: 41.797115 Å^3
• 极化表面积: 127.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.08
• 极化表面积: 127.39 Å^2
• 可自由旋转的化学键: 5