6-(aminomethyl)-2-(2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 720032
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1([nH]c(=O)cc(n1)CN)c1c(CN(CC2OCCOC2)C)cccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccccc1CN(CC1COCCO1)C
• InChI: InChI=1S/C18H24N4O3/c1-22(11-15-12-24-6-7-25-15)10-13-4-2-3-5-16(13)18-20-14(9-19)8-17(23)21-18/h2-5,8,15H,6-7,9-12,19H2,1H3,(H,20,21,23)
• InChIKey: NGRKYISZIYXYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.243429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.276087
• LogD (pH = 7.4): -1.9709636
• Log P: -0.3077803
• 摩尔折射率: 97.3714 cm^3
• 极化性: 37.088436 Å^3
• 极化表面积: 89.18 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.21
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 6