2-(dimethylamino)-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 476116
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cnc(nc1)SCCC)N(C)C
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C16H21N5OS2/c1-4-5-23-15-18-7-10(8-19-15)11-6-13(22)17-9-12-14(11)24-16(20-12)21(2)3/h7-8,11H,4-6,9H2,1-3H3,(H,17,22)
• InChIKey: NPNJWYGLMRPHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-[2-(propylthio)pyrimidin-5-yl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.246446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.468139
• LogD (pH = 7.4): 2.468386
• Log P: 2.4683897
• 摩尔折射率: 99.0239 cm^3
• 极化性: 37.201897 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5