3-{2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 711897
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H23N5O2S/c23-17-22(6-1-10-24-17)9-5-18-13-2-7-21(8-3-13)16-15-14(4-11-25-15)19-12-20-16/h4,11-13,18H,1-3,5-10H2
• InChIKey: NEZHNPFPTVHGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• 别名: 3-{2-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7835311
• LogD (pH = 7.4): -0.7657826
• Log P: 1.411135
• 摩尔折射率: 97.3992 cm^3
• 极化性: 38.09301 Å^3
• 极化表面积: 70.59 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: 2.09
• LOG S: -2.61
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5