5-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 652048
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H17N3O3/c19-14-13(9-16-15(20)17-14)12-3-1-2-11(8-12)10-18-4-6-21-7-5-18/h1-3,8-9H,4-7,10H2,(H2,16,17,19,20)
• InChIKey: UZICUKXBVDTKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)phenyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.635033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80399156
• LogD (pH = 7.4): 0.43133926
• Log P: 0.5356931
• 摩尔折射率: 78.0386 cm^3
• 极化性: 29.916185 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.97
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 3