2-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 754326
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: [nH]1c(nc(cc1=O)C)CCNCC1(O)CNCCOC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H22N4O3/c1-10-6-12(18)17-11(16-10)2-3-14-7-13(19)8-15-4-5-20-9-13/h6,14-15,19H,2-5,7-9H2,1H3,(H,16,17,18)
• InChIKey: UAVDWKWWXFBGJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 4
• LogD (pH = 5.5): -6.8744016
• LogD (pH = 7.4): -4.178934
• Log P: -2.6196961
• 摩尔折射率: 75.6535 cm^3
• 极化性: 29.311155 Å^3
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.038352
• 质子受体: 6

Provided by Chembridge

• 质子供体: 4
• Log P: -1.69
• LOG S: -1.32
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6