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

• ChemBase编号: 678084
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1([nH]c(=O)cc(n1)CC)c1c(CN2C(CCn3cncc3)CCCC2)cccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C23H29N5O/c1-2-19-15-22(29)26-23(25-19)21-9-4-3-7-18(21)16-28-12-6-5-8-20(28)10-13-27-14-11-24-17-27/h3-4,7,9,11,14-15,17,20H,2,5-6,8,10,12-13,16H2,1H3,(H,25,26,29)
• InChIKey: ANQYVXHZYLRICN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.884447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83884126
• LogD (pH = 7.4): 0.8706296
• Log P: 2.1058903
• 摩尔折射率: 117.5241 cm^3
• 极化性: 44.186676 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7