3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 439463
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(CC=C)(CO)CCC1)C)O
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N3O3/c1-4-8-18(12-22)9-5-10-21(11-18)16(23)7-6-15-13(2)19-17(24)20-14(15)3/h4,22H,1,5-12H2,2-3H3,(H,19,20,24)
• InChIKey: HOEQWFQHGUAPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.357045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3081338
• LogD (pH = 7.4): 1.3081404
• Log P: 1.308141
• 摩尔折射率: 93.3889 cm^3
• 极化性: 35.648746 Å^3
• 极化表面积: 86.55 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: -0.09
• LOG S: -2.87
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6