N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase编号: 831143
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(ncc1CCC)C)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCCc1cnc(nc1NC1CCCN(C1)C(=O)c1ccco1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-6-14-11-19-13(2)20-17(14)21-15-7-4-9-22(12-15)18(23)16-8-5-10-24-16/h5,8,10-11,15H,3-4,6-7,9,12H2,1-2H3,(H,19,20,21)
• InChIKey: RTDUBRZNOLGCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.686352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9064099
• LogD (pH = 7.4): 2.5897639
• Log P: 2.6129496
• 摩尔折射率: 94.6601 cm^3
• 极化性: 34.682453 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.24
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5