6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 827236
• 分子式: C15H23ClN8
• 平均质量: 350.84972
• 单一同位素质量: 350.17342046
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1cc(N)nc(n1)N)Cl)C
• InChI: InChI=1S/C15H23ClN8/c1-3-11-10(14(16)22(2)21-11)9-23-4-6-24(7-5-23)13-8-12(17)19-15(18)20-13/h8H,3-7,9H2,1-2H3,(H4,17,18,19,20)
• InChIKey: WIWUXTUMMBGWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7187549
• LogD (pH = 7.4): 1.3573388
• Log P: 1.5180426
• 摩尔折射率: 110.7151 cm^3
• 极化性: 35.671577 Å^3
• 极化表面积: 102.12 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.67
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4