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

• ChemBase编号: 672909
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H25N5O2S/c1-13-20-16(15-5-12-26-17(15)21-13)22-8-3-14(4-9-22)19-6-10-23-7-2-11-25-18(23)24/h5,12,14,19H,2-4,6-11H2,1H3
• InChIKey: UHOMRWNITJWWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• 别名: 3-(2-{[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-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): -1.362203
• LogD (pH = 7.4): -0.14422244
• Log P: 2.0436895
• 摩尔折射率: 102.3482 cm^3
• 极化性: 39.208687 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: 1.47
• LOG S: -2.19
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5