N4-(1-cyclopropanecarbonylpiperidin-3-yl)-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 553616
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(nc(c1C)C)N)NC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1nc(N)nc(c1C)C)C1CC1
• InChI: InChI=1S/C15H23N5O/c1-9-10(2)17-15(16)19-13(9)18-12-4-3-7-20(8-12)14(21)11-5-6-11/h11-12H,3-8H2,1-2H3,(H3,16,17,18,19)
• InChIKey: CPCCKVADZOHFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-cyclopropanecarbonylpiperidin-3-yl)-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(1-cyclopropanecarbonylpiperidin-3-yl)-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(cyclopropylcarbonyl)piperidin-3-yl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.823658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70087725
• LogD (pH = 7.4): 0.5207145
• Log P: 1.1025224
• 摩尔折射率: 84.4094 cm^3
• 极化性: 30.684914 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.76
• LOG S: -2.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3