6-(2-chlorophenyl)-2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 316189
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCCNCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccccc1Cl)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C22H23ClN4O/c23-19-5-2-1-4-18(19)20-14-21(28)26-22(25-20)17-8-6-16(7-9-17)15-27-12-3-10-24-11-13-27/h1-2,4-9,14,24H,3,10-13,15H2,(H,25,26,28)
• InChIKey: PFVLNMKGHVIINU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.777131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9910845
• LogD (pH = 7.4): 0.3093057
• Log P: 1.595991
• 摩尔折射率: 114.6716 cm^3
• 极化性: 43.548035 Å^3
• 极化表面积: 56.73 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4