[(5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 456469
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c12c([nH]c(n1)c1scc(c1)CN(C)C)c(nn2C1CCCC1)C
• Canonical SMILES: CN(Cc1csc(c1)c1[nH]c2c(n1)n(nc2C)C1CCCC1)C
• InChI: InChI=1S/C17H23N5S/c1-11-15-17(22(20-11)13-6-4-5-7-13)19-16(18-15)14-8-12(10-23-14)9-21(2)3/h8,10,13H,4-7,9H2,1-3H3,(H,18,19)
• InChIKey: KTXZTWKLRKUJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-[5-(1-cyclopentyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)-3-thienyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 8.130199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.089134544
• LogD (pH = 7.4): 1.8177924
• Log P: 2.2348645
• 摩尔折射率: 115.6129 cm^3
• 极化性: 36.931408 Å^3
• 极化表面积: 49.74 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: 4.21
• LOG S: -4.19
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4