2,6-dimethyl-5-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 451462
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-18(20(26)23-15(2)22-14)13-19(25)24-12-6-4-8-17(24)10-9-16-7-3-5-11-21-16/h3,5,7,11,17H,4,6,8-10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: XHRAQZXUZYLELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.21719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8299145
• LogD (pH = 7.4): 0.87091076
• Log P: 0.8773554
• 摩尔折射率: 100.608 cm^3
• 极化性: 38.500233 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.12
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5