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

• ChemBase编号: 639253
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(C(C)C)C)cc1
• Canonical SMILES: CN(C(C)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-14(2)24(3)13-15-6-8-16(9-7-15)20-22-18(11-19(25)23-20)17-5-4-10-21-12-17/h4-12,14H,13H2,1-3H3,(H,22,23,25)
• InChIKey: ROYJDROHYJFGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.789926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1773887
• LogD (pH = 7.4): 0.2613932
• Log P: 1.421117
• 摩尔折射率: 101.2565 cm^3
• 极化性: 38.14731 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5