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

• ChemBase编号: 699948
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN2CCN(c3ncccn3)CCC2)cc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-16-14-19(28)25-20(24-16)18-6-4-17(5-7-18)15-26-10-3-11-27(13-12-26)21-22-8-2-9-23-21/h2,4-9,14H,3,10-13,15H2,1H3,(H,24,25,28)
• InChIKey: QYMWRHWNJGFLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.143834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6909197
• LogD (pH = 7.4): 1.0724108
• Log P: 1.7376119
• 摩尔折射率: 112.4063 cm^3
• 极化性: 41.274536 Å^3
• 极化表面积: 73.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.08
• 极化表面积: 78.01 Å^2