5-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-methylpiperidin-2-one

• ChemBase编号: 464160
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(c(cnc1NC1CN(C(=O)CC1)C)C)N(C)C
• Canonical SMILES: O=C1CCC(CN1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H21N5O/c1-9-7-14-13(16-12(9)17(2)3)15-10-5-6-11(19)18(4)8-10/h7,10H,5-6,8H2,1-4H3,(H,14,15,16)
• InChIKey: WBJHSJRODYHFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-methylpiperidin-2-one
• IUPAC传统名: 5-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-methylpiperidin-2-one
• 别名: 5-{[4-(dimethylamino)-5-methyl-2-pyrimidinyl]amino}-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.424177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2061571
• LogD (pH = 7.4): 0.8326269
• Log P: 0.94953126
• 摩尔折射率: 77.5012 cm^3
• 极化性: 27.809103 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3