5-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 373654
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C15H24N4O3/c1-10(18(2)3)11-4-6-19(7-5-11)13(20)8-12-9-16-15(22)17-14(12)21/h9-11H,4-8H2,1-3H3,(H2,16,17,21,22)
• InChIKey: DBMCXJGNSPUEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.496957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2480474
• LogD (pH = 7.4): -3.3157268
• Log P: -1.5588942
• 摩尔折射率: 82.8963 cm^3
• 极化性: 31.854864 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.04
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4