4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 500236
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(C(=O)C1)CCc1ccccc1)N
• InChI: InChI=1S/C20H25N5O/c1-3-7-17-15(2)22-20(21)23-19(17)25-13-12-24(18(26)14-25)11-10-16-8-5-4-6-9-16/h3-6,8-9H,1,7,10-14H2,2H3,(H2,21,22,23)
• InChIKey: PDPPMRMTHBTMBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.958517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0194176
• LogD (pH = 7.4): 2.2835946
• Log P: 2.79204
• 摩尔折射率: 106.0884 cm^3
• 极化性: 38.980057 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.47
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6