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

• ChemBase编号: 550477
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-17-7-12-26(13-8-17)16-18-3-5-19(6-4-18)22-24-20(15-21(28)25-22)9-14-27-11-2-10-23-27/h2-6,10-11,15,17H,7-9,12-14,16H2,1H3,(H,24,25,28)
• InChIKey: VZBCGNDYHYQBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.337246 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
• Acid pKa: 8.778158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7240368
• LogD (pH = 7.4): 0.7654243
• Log P: 1.9091058
• 摩尔折射率: 124.1818 cm^3

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.14