1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol

• ChemBase编号: 643061
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(CC1)(O)c1ccccc1)N
• InChI: InChI=1S/C19H24N4O/c1-3-7-16-14(2)21-18(20)22-17(16)23-12-10-19(24,11-13-23)15-8-5-4-6-9-15/h3-6,8-9,24H,1,7,10-13H2,2H3,(H2,20,21,22)
• InChIKey: JHAUIHKSOWMURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol
• 别名: 1-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9994873
• LogD (pH = 7.4): 2.228409
• Log P: 2.7983391
• 摩尔折射率: 99.2161 cm^3
• 极化性: 36.546867 Å^3
• 极化表面积: 75.27 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: 3.01
• LOG S: -4.55
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4