N2-[1-(furan-2-carbonyl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 539711
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(C(=O)c2occc2)CC(Nc2nc(ccn2)NC)CCC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C15H19N5O2/c1-16-13-6-7-17-15(19-13)18-11-4-2-8-20(10-11)14(21)12-5-3-9-22-12/h3,5-7,9,11H,2,4,8,10H2,1H3,(H2,16,17,18,19)
• InChIKey: ZPEFCLMXLVCPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(furan-2-carbonyl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(furan-2-carbonyl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(2-furoyl)piperidin-3-yl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.98

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.854291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3913644
• LogD (pH = 7.4): 0.68453866
• Log P: 0.8940597
• 摩尔折射率: 85.9323 cm^3
• 极化性: 30.483423 Å^3
• 极化表面积: 83.29 Å^2