1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 379507
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: n1(ncc(c1)CNC1CCN(c2nc(nc(c2)CCC)C)CC1)c1ccccc1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H30N6/c1-3-7-21-14-23(27-18(2)26-21)28-12-10-20(11-13-28)24-15-19-16-25-29(17-19)22-8-5-4-6-9-22/h4-6,8-9,14,16-17,20,24H,3,7,10-13,15H2,1-2H3
• InChIKey: FZZBVVFBUYCJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46831375
• LogD (pH = 7.4): 2.1635427
• Log P: 3.9997902
• 摩尔折射率: 119.0389 cm^3
• 极化性: 45.422115 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7