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

• ChemBase编号: 528345
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCN(C(=O)C)CCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccncc1)c1ccc(cc1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C23H25N5O2/c1-17(29)28-12-2-11-27(13-14-28)16-18-3-5-20(6-4-18)23-25-21(15-22(30)26-23)19-7-9-24-10-8-19/h3-10,15H,2,11-14,16H2,1H3,(H,25,26,30)
• InChIKey: NIEGSTQUXCVNPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8885853
• LogD (pH = 7.4): -0.14130718
• Log P: 0.20580983
• 摩尔折射率: 117.2758 cm^3
• 极化性: 44.139706 Å^3
• 极化表面积: 77.9 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: 0.59
• LOG S: -2.64
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4