N4-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 501248
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc(c1C)CC)N)NC1CN(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NC1CCCN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-3-16-13(2)17(23-19(20)22-16)21-15-10-7-11-24(12-15)18(25)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H3,20,21,22,23)
• InChIKey: BYOLPJHVYRFTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.800924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1256974
• LogD (pH = 7.4): 2.410604
• Log P: 2.8774364
• 摩尔折射率: 102.3076 cm^3
• 极化性: 37.08907 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.62
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4