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

• ChemBase编号: 367090
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2CCCNCC2)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C18H24N4O2/c1-24-13-16-11-17(23)21-18(20-16)15-5-3-14(4-6-15)12-22-9-2-7-19-8-10-22/h3-6,11,19H,2,7-10,12-13H2,1H3,(H,20,21,23)
• InChIKey: YROHAWPBSICHGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.020634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.108302
• LogD (pH = 7.4): -1.9102464
• Log P: -0.2812694
• 摩尔折射率: 96.2977 cm^3
• 极化性: 36.38975 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5