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

• ChemBase编号: 558532
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cnc(nc1)c1c(C)cccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)c1ccccc1C)sc(n2)N(C)C
• InChI: InChI=1S/C20H21N5OS/c1-12-6-4-5-7-14(12)19-22-9-13(10-23-19)15-8-17(26)21-11-16-18(15)27-20(24-16)25(2)3/h4-7,9-10,15H,8,11H2,1-3H3,(H,21,26)
• InChIKey: HKAQJBUSVJWZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[2-(2-methylphenyl)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-(2-methylphenyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-[2-(2-methylphenyl)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: 13.564383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4373937
• LogD (pH = 7.4): 3.4376235
• Log P: 3.4376268
• 摩尔折射率: 117.4495 cm^3
• 极化性: 40.602726 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3