2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 688531
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(CN(Cc2cnc(nc2)N)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnc(nc1)N
• InChI: InChI=1S/C16H27N5O/c1-13(2)3-5-21-7-6-20(12-15(21)4-8-22)11-14-9-18-16(17)19-10-14/h3,9-10,15,22H,4-8,11-12H2,1-2H3,(H2,17,18,19)
• InChIKey: NAGWROVSNKHJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.835599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0828605
• LogD (pH = 7.4): -0.3104661
• Log P: 0.47898275
• 摩尔折射率: 91.9076 cm^3
• 极化性: 34.475727 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -0.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6