6-cyclopentyl-2-(4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 351892
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN2CC(n3nccc3)C2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CC(C1)n1cccn1)C1CCCC1
• InChI: InChI=1S/C22H25N5O/c28-21-12-20(17-4-1-2-5-17)24-22(25-21)18-8-6-16(7-9-18)13-26-14-19(15-26)27-11-3-10-23-27/h3,6-12,17,19H,1-2,4-5,13-15H2,(H,24,25,28)
• InChIKey: SLKNZGQABVNPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.072254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6003062
• LogD (pH = 7.4): 2.8138838
• Log P: 2.9192896
• 摩尔折射率: 121.471 cm^3
• 极化性: 41.60671 Å^3
• 极化表面积: 62.52 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: 2.81
• LOG S: -4.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5