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

• ChemBase编号: 330286
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCN(c3nc(ccc3)C)CC2)ccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H25N5O/c1-16-5-3-8-20(23-16)27-11-9-26(10-12-27)15-18-6-4-7-19(14-18)22-24-17(2)13-21(28)25-22/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,25,28)
• InChIKey: AHHBJLUTYJDJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-(3-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]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: 9.084281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.075512655
• LogD (pH = 7.4): 2.3528943
• Log P: 2.5819583
• 摩尔折射率: 113.6787 cm^3
• 极化性: 42.092293 Å^3
• 极化表面积: 60.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 65.12 Å^2