N-methyl-N-(2-methylpropyl)-4-{thieno[3,2-d]pyrimidin-4-yl}morpholine-2-carboxamide

• ChemBase编号: 544112
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c2sccc2ncn1)N1CC(C(=O)N(CC(C)C)C)OCC1
• Canonical SMILES: CC(CN(C(=O)C1OCCN(C1)c1ncnc2c1scc2)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11(2)8-19(3)16(21)13-9-20(5-6-22-13)15-14-12(4-7-23-14)17-10-18-15/h4,7,10-11,13H,5-6,8-9H2,1-3H3
• InChIKey: MSGZWXYBEUXTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-4-{thieno[3,2-d]pyrimidin-4-yl}morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-4-{thieno[3,2-d]pyrimidin-4-yl}morpholine-2-carboxamide
• 别名: N-isobutyl-N-methyl-4-thieno[3,2-d]pyrimidin-4-yl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.704355
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.363565
• LogD (pH = 7.4): 2.3701787
• Log P: 2.3702638
• 摩尔折射率: 90.6967 cm^3
• 极化性: 35.449062 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4