6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 6238
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(ccccc1)Cc1n(c(=O)[nH]c(=O)c1C(C)C)COCc1ccccc1
• Canonical SMILES: CC(c1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccccc1)C
• InChI: InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
• InChIKey: KSAAUHMSLCPIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-benzyl-1-[(benzyloxy)methyl]-5-isopropyl-3H-pyrimidine-2,4-dione
• 别名: 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

登记号

• PubChem SID: 160969663; 99445105
• PubChem CID: 446515

理论计算性质

JChem

• Acid pKa: 10.232513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.141513
• LogD (pH = 7.4): 4.14089
• Log P: 4.141521
• 摩尔折射率: 105.2764 cm^3
• 极化性: 40.47167 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -4.67
• 溶解度: 7.88e-03 g/l

详细说明

DrugBank - DB08634

Drug information: experimental