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

• ChemBase编号: 691260
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-9-23-11-8-21-19(23)17-7-6-10-24(13-17)18(26)14-25-16(3)12-15(2)22-20(25)27/h8,11-12,17H,4-7,9-10,13-14H2,1-3H3
• InChIKey: VWKIHBIXBFAGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.221003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46385574
• LogD (pH = 7.4): 1.102672
• Log P: 1.1315897
• 摩尔折射率: 105.7793 cm^3
• 极化性: 39.82558 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6