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

• ChemBase编号: 645844
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1c(CN2CCCNCC2)cccc1
• Canonical SMILES: O=c1cc(COc2ccccc2)nc([nH]1)c1ccccc1CN1CCNCCC1
• InChI: InChI=1S/C23H26N4O2/c28-22-15-19(17-29-20-8-2-1-3-9-20)25-23(26-22)21-10-5-4-7-18(21)16-27-13-6-11-24-12-14-27/h1-5,7-10,15,24H,6,11-14,16-17H2,(H,25,26,28)
• InChIKey: JXSUCEDFOAREMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.003947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3321881
• LogD (pH = 7.4): -0.18167502
• Log P: 1.4119445
• 摩尔折射率: 115.8064 cm^3
• 极化性: 44.136036 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.69
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6