6-(methoxymethyl)-2-[2-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 684910
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1c(CN(CCc2ncccc2)C)cccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccccc1CN(CCc1ccccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(12-10-17-8-5-6-11-22-17)14-16-7-3-4-9-19(16)21-23-18(15-27-2)13-20(26)24-21/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,24,26)
• InChIKey: ZZIYBSZILVNFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-2-[2-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(methoxymethyl)-2-[2-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(methoxymethyl)-2-[2-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.255763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.196288
• LogD (pH = 7.4): 0.47105727
• Log P: 1.4562647
• 摩尔折射率: 107.3098 cm^3
• 极化性: 40.52923 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8