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

• ChemBase编号: 622240
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CN(CC1)C1CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1CCN(C1)C1CCCC1)C
• InChI: InChI=1S/C16H25N5S/c1-11-14-15(20(2)19-11)18-16(22-14)17-9-12-7-8-21(10-12)13-5-3-4-6-13/h12-13H,3-10H2,1-2H3,(H,17,18)
• InChIKey: NBFMANSBBRQYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(1-cyclopentylpyrrolidin-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: 14.971471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0996078
• LogD (pH = 7.4): 0.2032107
• Log P: 2.2798398
• 摩尔折射率: 102.4753 cm^3
• 极化性: 34.907536 Å^3
• 极化表面积: 45.98 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: 3.1
• LOG S: -3.17
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4