2-ethyl-7-{[(3S)-3-ethylmorpholin-4-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 355282
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1cc(=O)n2c(n1)sc(n2)CC
• InChI: InChI=1S/C14H20N4O2S/c1-3-11-9-20-6-5-17(11)8-10-7-13(19)18-14(15-10)21-12(4-2)16-18/h7,11H,3-6,8-9H2,1-2H3/t11-/m0/s1
• InChIKey: YLBSPBQNJAHNTM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-{[(3S)-3-ethylmorpholin-4-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-{[(3S)-3-ethylmorpholin-4-yl]methyl}-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-{[(3S)-3-ethylmorpholin-4-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7828747
• LogD (pH = 7.4): 2.0521927
• Log P: 2.0569775
• 摩尔折射率: 84.2767 cm^3
• 极化性: 32.099167 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.68
• LOG S: -2.03
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4