2-amino-6-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 446508
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2cnc(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C20H23N7O/c1-14-4-2-3-5-16(14)19-22-11-15(12-23-19)13-26-6-8-27(9-7-26)17-10-18(28)25-20(21)24-17/h2-5,10-12H,6-9,13H2,1H3,(H3,21,24,25,28)
• InChIKey: XNBOVYUXTIQACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.056468
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.868788
• LogD (pH = 7.4): 2.2161088
• Log P: 2.3375108
• 摩尔折射率: 128.9331 cm^3
• 极化性: 41.18327 Å^3
• 极化表面积: 99.74 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: 2
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4