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

• ChemBase编号: 362141
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H20N6S/c1-11-15-17(23(3)21-11)20-18(25-15)24-10-6-9-14(24)16-19-12-7-4-5-8-13(12)22(16)2/h4-5,7-8,14H,6,9-10H2,1-3H3
• InChIKey: DSAOINGYOIJQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3213224
• LogD (pH = 7.4): 3.4002233
• Log P: 3.4013362
• 摩尔折射率: 109.7607 cm^3
• 极化性: 38.72653 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.67
• LOG S: -5.16
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2