6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 602701
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC(C2)c2nccn2CC2CCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H27N5O3/c1-22-16(11-17(26)23(2)20(22)28)19(27)25-9-4-7-15(13-25)18-21-8-10-24(18)12-14-5-3-6-14/h8,10-11,14-15H,3-7,9,12-13H2,1-2H3
• InChIKey: AJVFQAIGJSQMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07248606
• LogD (pH = 7.4): 0.71034014
• Log P: 0.7391235
• 摩尔折射率: 105.161 cm^3
• 极化性: 39.61758 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.99
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 4