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

• ChemBase编号: 753881
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CCCOCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1cccnc1)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C21H22N4O2/c26-20-13-19(18-6-2-7-22-14-18)23-21(24-20)17-5-1-4-16(12-17)15-25-8-3-10-27-11-9-25/h1-2,4-7,12-14H,3,8-11,15H2,(H,23,24,26)
• InChIKey: KOTOYUJQORLSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.083206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2973131
• LogD (pH = 7.4): 0.46452975
• Log P: 0.9256096
• 摩尔折射率: 106.029 cm^3
• 极化性: 39.940907 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: 1.28
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4