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

• ChemBase编号: 592535
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCCOCC2)ccc1)c1nccnc1C
• Canonical SMILES: O=c1[nH]c(nc(c1)c1nccnc1C)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C21H23N5O2/c1-15-20(23-7-6-22-15)18-13-19(27)25-21(24-18)17-5-2-4-16(12-17)14-26-8-3-10-28-11-9-26/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,24,25,27)
• InChIKey: WVZGSCMCXQTPPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9950899
• LogD (pH = 7.4): -0.23573776
• Log P: 0.22046861
• 摩尔折射率: 108.0916 cm^3
• 极化性: 40.818775 Å^3
• 极化表面积: 79.71 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: 1
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4