6-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 540380
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H21N3O3/c1-11-15(16(21)19-17(22)18-11)14-5-3-13(4-6-14)12(2)20-7-9-23-10-8-20/h3-6,12H,7-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: VPJJQYXDYNMYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.906979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5279187
• LogD (pH = 7.4): 0.94836617
• Log P: 1.1543409
• 摩尔折射率: 88.2765 cm^3
• 极化性: 33.58988 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: 1.3
• LOG S: -2.61
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 3