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

• ChemBase编号: 670302
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1c(C)[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C15H19N3O2/c1-9-13(14(19)17-15(20)16-9)12-7-5-6-11(8-12)10(2)18(3)4/h5-8,10H,1-4H3,(H2,16,17,19,20)
• InChIKey: KIDMLJFWMNQGPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.960982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8443352
• LogD (pH = 7.4): -0.26795554
• Log P: 1.0038143
• 摩尔折射率: 79.202 cm^3
• 极化性: 29.933916 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.38
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3