4-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 373298
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c12c(nc(nc1N1CCC(N3CCSCC3)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)N2CCSCC2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H23N5OS/c1-11-17-15(14-16(18-11)22-12(2)19-14)21-5-3-13(4-6-21)20-7-9-23-10-8-20/h13H,3-10H2,1-2H3
• InChIKey: YUABRBZJVPDUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• 别名: 2,5-dimethyl-7-(4-thiomorpholin-4-ylpiperidin-1-yl)[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2934123
• LogD (pH = 7.4): 0.45319605
• Log P: 1.7736735
• 摩尔折射率: 93.9584 cm^3
• 极化性: 35.75932 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.1
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2