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

• ChemBase编号: 689179
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)c1ccccn1)sc(n2)N
• InChI: InChI=1S/C16H14N6OS/c17-16-22-12-8-19-13(23)5-10(14(12)24-16)9-6-20-15(21-7-9)11-3-1-2-4-18-11/h1-4,6-7,10H,5,8H2,(H2,17,22)(H,19,23)
• InChIKey: WRXMYICEJVRECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[2-(pyridin-2-yl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[2-(pyridin-2-yl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(2-pyridin-2-ylpyrimidin-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: 13.294915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0921117
• LogD (pH = 7.4): 1.1078436
• Log P: 1.1080488
• 摩尔折射率: 100.1512 cm^3
• 极化性: 34.295822 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.05
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 2