3-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}phenol

• ChemBase编号: 431840
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)c1cccc(c1)O)N
• InChI: InChI=1S/C18H23N5O/c1-3-5-16-13(2)20-18(19)21-17(16)23-10-8-22(9-11-23)14-6-4-7-15(24)12-14/h3-4,6-7,12,24H,1,5,8-11H2,2H3,(H2,19,20,21)
• InChIKey: WAULUWJIBHZVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}phenol
• IUPAC传统名: 3-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}phenol
• 别名: 3-[4-(5-allyl-2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.774014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4735279
• LogD (pH = 7.4): 2.7097871
• Log P: 3.1706848
• 摩尔折射率: 99.5191 cm^3
• 极化性: 35.833267 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4