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

• ChemBase编号: 544181
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCC(CC2)NC)cc1
• Canonical SMILES: CNC1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H28N6O/c1-23-19-7-12-27(13-8-19)16-17-3-5-18(6-4-17)22-25-20(15-21(29)26-22)9-14-28-11-2-10-24-28/h2-6,10-11,15,19,23H,7-9,12-14,16H2,1H3,(H,25,26,29)
• InChIKey: KDKPKJLTVBYPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8660457
• LogD (pH = 7.4): -1.6901217
• Log P: 0.06471352
• 摩尔折射率: 127.6476 cm^3
• 极化性: 43.863495 Å^3
• 极化表面积: 74.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.55
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7