5-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 596616
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-9-24-11-8-21-19(24)16-7-6-10-25(13-16)18(26)12-17-14(2)22-15(3)23-20(17)27/h8,11,16H,4-7,9-10,12-13H2,1-3H3,(H,22,23,27)
• InChIKey: DXBKHHGRJZLUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16323686
• LogD (pH = 7.4): 0.7963248
• Log P: 0.8310551
• 摩尔折射率: 105.2159 cm^3
• 极化性: 39.82558 Å^3
• 极化表面积: 79.59 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: 1.68
• LOG S: -3.34
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6