2-(benzylsulfanyl)-5-[(3S)-3-ethylmorpholine-4-carbonyl]pyrimidin-4-ol

• ChemBase编号: 535838
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(c1c(nc(nc1)SCc1ccccc1)O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c1-2-14-11-24-9-8-21(14)17(23)15-10-19-18(20-16(15)22)25-12-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,19,20,22)/t14-/m0/s1
• InChIKey: IUBMPVIZJKLKJD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-[(3S)-3-ethylmorpholine-4-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(benzylsulfanyl)-5-[(3S)-3-ethylmorpholine-4-carbonyl]pyrimidin-4-ol
• 别名: 2-(benzylthio)-5-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.921574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9369102
• LogD (pH = 7.4): 3.9367867
• Log P: 3.9369154
• 摩尔折射率: 99.2725 cm^3
• 极化性: 37.527626 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5