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

• ChemBase编号: 617374
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1c(N2CCN(Cc3c(n[nH]c3)C3CCCCC3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H28N8/c19-15-10-16(23-18(20)22-15)26-8-6-25(7-9-26)12-14-11-21-24-17(14)13-4-2-1-3-5-13/h10-11,13H,1-9,12H2,(H,21,24)(H4,19,20,22,23)
• InChIKey: KLVDYKTYWIDTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.781201
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.35796428
• LogD (pH = 7.4): 2.2058012
• Log P: 2.4882777
• 摩尔折射率: 107.2685 cm^3
• 极化性: 38.600746 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: 2.02
• LOG S: -2.51
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4