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

• ChemBase编号: 765775
• 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(CN2C(C)CCCC2)cc1
• Canonical SMILES: CC1CCCCN1Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-17-5-2-3-12-26(17)16-18-6-8-19(9-7-18)22-24-20(15-21(28)25-22)10-14-27-13-4-11-23-27/h4,6-9,11,13,15,17H,2-3,5,10,12,14,16H2,1H3,(H,24,25,28)
• InChIKey: VUKTZCMIGIBVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.825628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64496624
• LogD (pH = 7.4): 0.75896
• Log P: 1.9437274
• 摩尔折射率: 124.052 cm^3
• 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

Provided by Chembridge

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