2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 437098
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C14H20N4O3S/c1-18(8-14(20)7-15-3-4-21-9-14)6-11-16-10-2-5-22-12(10)13(19)17-11/h2,5,15,20H,3-4,6-9H2,1H3,(H,16,17,19)
• InChIKey: CEOODUFWWQHBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.769969
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.932266
• LogD (pH = 7.4): -2.4624932
• Log P: -1.3399332
• 摩尔折射率: 85.3598 cm^3
• 极化性: 32.105907 Å^3
• 极化表面积: 86.19 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: 3
• Log P: -0.71
• LOG S: -2.11
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4