N4-ethyl-N2-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 624467
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nccc1NCC)NC1CCN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-20-17-8-11-21-19(23-17)22-16-9-12-24(13-10-16)18(25)15-6-4-14(2)5-7-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H2,20,21,22,23)
• InChIKey: YIJDNNQLDBSTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.34982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9655055
• LogD (pH = 7.4): 2.0416925
• Log P: 2.2466395
• 摩尔折射率: 103.552 cm^3
• 极化性: 37.166504 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5