2-amino-6-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 474525
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC([C@](CC1)(O)C)(C)C)N
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C14H22N4O3/c1-13(2)8-18(5-4-14(13,3)21)11(20)7-9-6-10(19)17-12(15)16-9/h6,21H,4-5,7-8H2,1-3H3,(H3,15,16,17,19)/t14-/m0/s1
• InChIKey: ONDWYQGXTXJWGF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141184
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0349864
• LogD (pH = 7.4): -1.0216923
• Log P: -1.0144811
• 摩尔折射率: 78.7404 cm^3
• 极化性: 29.781084 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -2.78
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 2