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

• ChemBase编号: 792157
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1cc(CN2CCN(c3cnccc3)CC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCN(CC1)c1cccnc1)C1CC1
• InChI: InChI=1S/C23H25N5O/c29-22-14-21(18-6-7-18)25-23(26-22)19-4-1-3-17(13-19)16-27-9-11-28(12-10-27)20-5-2-8-24-15-20/h1-5,8,13-15,18H,6-7,9-12,16H2,(H,25,26,29)
• InChIKey: PWJYUPUEUGWUNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2984843
• LogD (pH = 7.4): 2.0669622
• Log P: 2.2811875
• 摩尔折射率: 115.9671 cm^3
• 极化性: 43.281395 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5