3-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 538642
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(CC1)N1CCOC1=O)N
• InChI: InChI=1S/C16H23N5O2/c1-3-4-13-11(2)18-15(17)19-14(13)20-7-5-12(6-8-20)21-9-10-23-16(21)22/h3,12H,1,4-10H2,2H3,(H2,17,18,19)
• InChIKey: YZNQNWWYPUGMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.985981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26565263
• LogD (pH = 7.4): 0.96278447
• Log P: 1.5335045
• 摩尔折射率: 90.3665 cm^3
• 极化性: 33.064144 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 1.49
• LOG S: -3.83
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4