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

• ChemBase编号: 333479
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c2c(cncc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1ccnc3)sc(n2)N
• InChI: InChI=1S/C16H14N4OS/c17-16-20-13-8-19-14(21)6-12(15(13)22-16)11-3-1-2-9-7-18-5-4-10(9)11/h1-5,7,12H,6,8H2,(H2,17,20)(H,19,21)
• InChIKey: JZLAELKZDHNGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(isoquinolin-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(isoquinolin-5-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-isoquinolin-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: 13.719649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0077789
• LogD (pH = 7.4): 1.1421632
• Log P: 1.1441791
• 摩尔折射率: 84.898 cm^3
• 极化性: 33.273003 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.88
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 1