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

• ChemBase编号: 728381
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc(cc(=O)[nH]1)C1CCCC1)c1c(CN2CCN(CC2)C(C)C)cccc1
• Canonical SMILES: CC(N1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CCCC1)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)27-13-11-26(12-14-27)16-19-9-5-6-10-20(19)23-24-21(15-22(28)25-23)18-7-3-4-8-18/h5-6,9-10,15,17-18H,3-4,7-8,11-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: QYSBFRDNQXAYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.218809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39614642
• LogD (pH = 7.4): 2.094768
• Log P: 3.0176065
• 摩尔折射率: 115.9949 cm^3
• 极化性: 44.192585 Å^3
• 极化表面积: 47.94 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: 3.72
• LOG S: -5.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5