5,6-dimethyl-2-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 538106
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H21N5O2/c1-11-9-14(15(23)20-12(11)2)16(24)21-13-5-3-8-22(10-13)17-18-6-4-7-19-17/h4,6-7,9,13H,3,5,8,10H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: RYLVXDXORGMTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.28
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.5947047
• LogD (pH = 7.4): 0.5967541
• Log P: 0.59687734
• 摩尔折射率: 93.2787 cm^3
• 极化性: 34.11876 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.003445
• 质子受体: 5