N,1,3-trimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 534971
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H25N5S/c1-14-17-18(23(3)21-14)20-19(25-17)22(2)12-15-8-4-5-9-16(15)13-24-10-6-7-11-24/h4-5,8-9H,6-7,10-13H2,1-3H3
• InChIKey: BBJBWTQSSQFHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N,1,3-trimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N,1,3-trimethyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 摩尔折射率: 115.4239 cm^3
• 极化性: 39.697403 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2770355
• LogD (pH = 7.4): 1.7926778
• Log P: 3.547676

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.39