N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 461909
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H18N4O3S/c21-15(14-13-12(10-24-14)22-7-8-23-13)19-11-3-1-6-20(9-11)16-17-4-2-5-18-16/h2,4-5,10-11H,1,3,6-9H2,(H,19,21)
• InChIKey: GNDHEULVGNJTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[1-(2-pyrimidinyl)-3-piperidinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6020099
• LogD (pH = 7.4): 1.6041534
• Log P: 1.604181
• 摩尔折射率: 90.2195 cm^3
• 极化性: 33.654556 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.65
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3