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

• ChemBase编号: 352195
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12sc(nc1CNC(=O)CC2c1c2c(cncc2)ccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1ccnc3)sc(n2)N(C)C
• InChI: InChI=1S/C18H18N4OS/c1-22(2)18-21-15-10-20-16(23)8-14(17(15)24-18)13-5-3-4-11-9-19-7-6-12(11)13/h3-7,9,14H,8,10H2,1-2H3,(H,20,23)
• InChIKey: QREMCWRSVDVJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(isoquinolin-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-(isoquinolin-5-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-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: 13.840354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9603045
• LogD (pH = 7.4): 2.079333
• Log P: 2.0811489
• 摩尔折射率: 94.6262 cm^3
• 极化性: 36.95649 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2