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

• ChemBase编号: 314729
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCN(CCC2)C)cc1
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-26-10-3-11-27(13-12-26)16-17-5-7-18(8-6-17)22-24-20(14-21(28)25-22)19-4-2-9-23-15-19/h2,4-9,14-15H,3,10-13,16H2,1H3,(H,24,25,28)
• InChIKey: WLBZNAWMVCBQOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.218302
• LogD (pH = 7.4): -0.64844155
• Log P: 0.5535674
• 摩尔折射率: 113.0046 cm^3
• 极化性: 42.626724 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: 1.78
• LOG S: -3.46
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4