(3S)-3-ethyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]morpholine

• ChemBase编号: 576982
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H18N4O2/c1-2-14-11-22-8-7-20(14)16(21)13-9-18-15(19-10-13)12-3-5-17-6-4-12/h3-6,9-10,14H,2,7-8,11H2,1H3/t14-/m0/s1
• InChIKey: OYVMFWFVIKTTNH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]morpholine
• 别名: (3S)-3-ethyl-4-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0223116
• LogD (pH = 7.4): 1.024229
• Log P: 1.0242536
• 摩尔折射率: 92.8656 cm^3
• 极化性: 31.77327 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.47
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3