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

• ChemBase编号: 575965
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H24N4O4/c1-11-7-19(14(22)16-13(11)21)8-12(20)18-6-4-5-15(23,10-18)9-17(2)3/h7,23H,4-6,8-10H2,1-3H3,(H,16,21,22)
• InChIKey: BNABKGSOXZYUEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.042126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.596751
• LogD (pH = 7.4): -3.0007367
• Log P: -1.7385653
• 摩尔折射率: 84.3355 cm^3
• 极化性: 32.51579 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.79
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 4