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

• ChemBase编号: 698108
• 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)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C16H25N5S/c1-12-13-14(20(2)19-12)18-15(22-13)17-11-16(7-3-4-8-16)21-9-5-6-10-21/h3-11H2,1-2H3,(H,17,18)
• InChIKey: NYGYMXFEQBLMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.3633995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8438647
• LogD (pH = 7.4): 0.4344475
• Log P: 2.5436556
• 摩尔折射率: 102.3557 cm^3
• 极化性: 34.90757 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: 3.15
• LOG S: -3.21
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4