2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 376529
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(cc(=O)[nH]1)c1ccncc1)c1c(CN2CCCOCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccncc1)c1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C21H22N4O2/c26-20-14-19(16-6-8-22-9-7-16)23-21(24-20)18-5-2-1-4-17(18)15-25-10-3-12-27-13-11-25/h1-2,4-9,14H,3,10-13,15H2,(H,23,24,26)
• InChIKey: HLOZPWFIJPFXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.095723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4562392
• LogD (pH = 7.4): 0.31165618
• Log P: 0.8990163
• 摩尔折射率: 106.029 cm^3
• 极化性: 39.94051 Å^3
• 极化表面积: 66.82 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4