1-[(3S)-3-ethylmorpholin-4-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 708025
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H23N3O3/c1-4-12-9-21-8-7-18(12)14(19)6-5-13-10(2)16-15(20)17-11(13)3/h12H,4-9H2,1-3H3,(H,16,17,20)/t12-/m0/s1
• InChIKey: XCMOXQNEDMHVES-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1310129
• LogD (pH = 7.4): 1.1310194
• Log P: 1.13102
• 摩尔折射率: 79.3737 cm^3
• 极化性: 30.459375 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.53
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4