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

• ChemBase编号: 374268
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H26N4O3/c1-11-13(15(22)18-16(23)17-11)10-14(21)20-8-5-4-6-12(20)7-9-19(2)3/h12H,4-10H2,1-3H3,(H2,17,18,22,23)
• InChIKey: AXCINAVMKPHUNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.020779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8153234
• LogD (pH = 7.4): -2.3625088
• Log P: -0.90420777
• 摩尔折射率: 88.7242 cm^3
• 极化性: 33.68816 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.46
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5