2,6-dimethyl-5-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 714312
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-7-14-9-6-8-11(2)20(14)16(21)10-15-12(3)18-13(4)19-17(15)22/h5-6,8,11,14H,1,7,9-10H2,2-4H3,(H,18,19,22)/t11-,14-/m1/s1
• InChIKey: UWWUDCLWYMRUJJ-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 5-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9937695
• LogD (pH = 7.4): 0.9880678
• Log P: 0.99388075
• 摩尔折射率: 88.5192 cm^3
• 极化性: 33.0033 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.35
• LOG S: -3.4
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4