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

• ChemBase编号: 399779
• 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)c1cc(CN2CCCNCC2)ccc1)c1c(Cl)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccccc1Cl)c1cccc(c1)CN1CCNCCC1
• InChI: InChI=1S/C22H23ClN4O/c23-19-8-2-1-7-18(19)20-14-21(28)26-22(25-20)17-6-3-5-16(13-17)15-27-11-4-9-24-10-12-27/h1-3,5-8,13-14,24H,4,9-12,15H2,(H,25,26,28)
• InChIKey: QLOVYHCWZJCQNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7712755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7542394
• LogD (pH = 7.4): 0.38581234
• Log P: 1.6214792
• 摩尔折射率: 114.6716 cm^3
• 极化性: 43.548088 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