N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 565690
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(N2CCC(N(Cc3cn(nc3)C)C)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H28N6/c1-4-5-16-11-19-14-20-18(16)24-8-6-17(7-9-24)22(2)12-15-10-21-23(3)13-15/h10-11,13-14,17H,4-9,12H2,1-3H3
• InChIKey: OQUFHPNPBNTSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85300756
• LogD (pH = 7.4): 0.9790685
• Log P: 2.3339348
• 摩尔折射率: 110.6747 cm^3
• 极化性: 36.969685 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.07
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6