N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 782737
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1sc2c(n1)n(nc2C)C)C1CC1
• InChI: InChI=1S/C16H23N5OS/c1-10-13-14(20(2)19-10)18-16(23-13)17-8-11-4-3-7-21(9-11)15(22)12-5-6-12/h11-12H,3-9H2,1-2H3,(H,17,18)
• InChIKey: CZZVLAFHXGLVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.97277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3758575
• LogD (pH = 7.4): 1.3763903
• Log P: 1.3763971
• 摩尔折射率: 102.3335 cm^3
• 极化性: 34.619473 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4