(1S,4S)-2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 718813
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N5S/c1-7-10-11(16(3)14-7)13-12(18-10)17-6-8-4-9(17)5-15(8)2/h8-9H,4-6H2,1-3H3/t8-,9-/m0/s1
• InChIKey: YRZOOVPFDYHXRA-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• 别名: 1,3-dimethyl-5-[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-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): -0.6927917
• LogD (pH = 7.4): 0.9578522
• Log P: 1.3310972
• 摩尔折射率: 83.0145 cm^3
• 极化性: 27.555231 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 0.64
• LOG S: -0.66
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 1