5-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-methylpiperidin-2-one

• ChemBase编号: 504252
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(C(=O)CCC(Nc2ncnc(c2)COC)C1)C
• Canonical SMILES: COCc1ncnc(c1)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C12H18N4O2/c1-16-6-9(3-4-12(16)17)15-11-5-10(7-18-2)13-8-14-11/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14,15)
• InChIKey: RTZMMTCZMUADCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-methylpiperidin-2-one
• IUPAC传统名: 5-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-methylpiperidin-2-one
• 别名: 5-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 18.555172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40862557
• LogD (pH = 7.4): -0.39366555
• Log P: -0.39347136
• 摩尔折射率: 69.1303 cm^3
• 极化性: 25.612637 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4