5-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 350088
• 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(nc1C)C)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C16H26N4O3/c1-11-13(15(22)18-12(2)17-11)8-14(21)20-7-5-6-16(23,10-20)9-19(3)4/h23H,5-10H2,1-4H3,(H,17,18,22)
• InChIKey: LRTFEQGJOZJAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-2-oxoethyl)-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.420951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6200905
• LogD (pH = 7.4): -3.0232754
• Log P: -1.893013
• 摩尔折射率: 88.8201 cm^3
• 极化性: 33.822056 Å^3
• 极化表面积: 85.24 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: -0.58
• LOG S: -2.37
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4