N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase编号: 328766
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1c(c(cnc1C)CCC)NCC1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: CCCc1cnc(nc1NCC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C18H28N4O/c1-3-4-16-12-19-13(2)21-17(16)20-11-14-7-9-22(10-8-14)18(23)15-5-6-15/h12,14-15H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: YWEFSMNXFJYXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.83002
• LogD (pH = 7.4): 2.5435474
• Log P: 2.5687175
• 摩尔折射率: 94.0367 cm^3
• 极化性: 35.05376 Å^3

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.38