5-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 632608
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H27N5O3/c1-23-19(27)16(12-22-20(23)28)11-17(26)24-8-5-15(6-9-24)18-21-7-10-25(18)13-14-3-2-4-14/h7,10,12,14-15H,2-6,8-9,11,13H2,1H3,(H,22,28)
• InChIKey: MISPPNOWCBFSNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42856506
• LogD (pH = 7.4): 0.22097509
• Log P: 0.25179085
• 摩尔折射率: 103.7365 cm^3
• 极化性: 39.61767 Å^3
• 极化表面积: 87.54 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: 1.43
• LOG S: -3.23
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5