(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine

• ChemBase编号: 593887
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC[C@H]1CN1CCCC1)C
• InChI: InChI=1S/C15H23N5S/c1-11-13-14(18(2)17-11)16-15(21-13)20-9-5-6-12(20)10-19-7-3-4-8-19/h12H,3-10H2,1-2H3/t12-/m0/s1
• InChIKey: OOMSKZJYIORSAD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• IUPAC传统名: (2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• 别名: 1,3-dimethyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89329255
• LogD (pH = 7.4): 0.6369878
• Log P: 2.3660152
• 摩尔折射率: 97.4989 cm^3
• 极化性: 33.068497 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.93
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3