1-cyclopentyl-4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 516141
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12nc(sc1c(nn2C)C)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C17H25N5OS/c1-11-15-16(21(3)19-11)18-17(24-15)20(2)9-12-8-14(23)22(10-12)13-6-4-5-7-13/h12-13H,4-10H2,1-3H3
• InChIKey: LEUVOVJEXOZRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9631066
• LogD (pH = 7.4): 1.9632041
• Log P: 1.9632053
• 摩尔折射率: 106.3356 cm^3
• 极化性: 36.454853 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4