5-(2-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 380226
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2n(ccn2)CCc2c(=O)[nH]c(=O)[nH]c2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CCc1c[nH]c(=O)[nH]c1=O)n1cccn1
• InChI: InChI=1S/C19H18N6O2/c1-13-3-4-16(25-8-2-6-22-25)15(11-13)17-20-7-10-24(17)9-5-14-12-21-19(27)23-18(14)26/h2-4,6-8,10-12H,5,9H2,1H3,(H2,21,23,26,27)
• InChIKey: ZGXAMDCTJKBTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{2-[5-methyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2753552
• LogD (pH = 7.4): 1.7540373
• Log P: 1.7691886
• 摩尔折射率: 111.0088 cm^3
• 极化性: 38.667004 Å^3
• 极化表面积: 93.84 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: 2
• Log P: 2.06
• LOG S: -3.6
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 5