2-[4-(piperidin-1-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 663860
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H25N5O/c27-20-15-19(9-14-26-13-4-10-22-26)23-21(24-20)18-7-5-17(6-8-18)16-25-11-2-1-3-12-25/h4-8,10,13,15H,1-3,9,11-12,14,16H2,(H,23,24,27)
• InChIKey: VYOFVYKVJZNSGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.725072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9591968
• LogD (pH = 7.4): 0.59482735
• Log P: 1.6926694
• 摩尔折射率: 119.6332 cm^3
• 极化性: 40.49449 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6