N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 746939
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H18N4O4S/c21-16(15-14-12(9-25-15)23-5-6-24-14)17-8-11-7-13(19-10-18-11)20-1-3-22-4-2-20/h7,9-10H,1-6,8H2,(H,17,21)
• InChIKey: BLYSVBHSKRYVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.30228
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8150475
• LogD (pH = 7.4): 0.8396876
• Log P: 0.84001166
• 摩尔折射率: 92.4517 cm^3
• 极化性: 34.390514 Å^3
• 极化表面积: 85.81 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.7
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4