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

• ChemBase编号: 777627
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: n1c(N2CCN(Cc3n[nH]c(c3)C(C)(C)C)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N8/c1-16(2,3)12-8-11(21-22-12)10-23-4-6-24(7-5-23)14-9-13(17)19-15(18)20-14/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H4,17,18,19,20)
• InChIKey: RLXBWWASCWQTRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914746
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.095327266
• LogD (pH = 7.4): 1.6551472
• Log P: 1.7899345
• 摩尔折射率: 99.496 cm^3
• 极化性: 35.648975 Å^3
• 极化表面积: 112.98 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: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -1.49
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4