2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 610857
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc(cc(=O)[nH]1)c1cnccc1)c1c(CN2C(CN(CCC2)C)C)cccc1
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1ccccc1c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-17-15-27(2)11-6-12-28(17)16-19-7-3-4-9-20(19)23-25-21(13-22(29)26-23)18-8-5-10-24-14-18/h3-5,7-10,13-14,17H,6,11-12,15-16H2,1-2H3,(H,25,26,29)
• InChIKey: LBLNETMRONAJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenyl}-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 5.384528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9417241
• LogD (pH = 7.4): -0.41899306
• Log P: 0.8163678
• 摩尔折射率: 117.4234 cm^3
• 极化性: 44.471416 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4