N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine

• ChemBase编号: 558520
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(CC1)N(CCCn1nccc1)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N(CCCn1cccn1)C
• InChI: InChI=1S/C20H32N6/c1-4-7-19-22-17(2)16-20(23-19)25-14-8-18(9-15-25)24(3)11-6-13-26-12-5-10-21-26/h5,10,12,16,18H,4,6-9,11,13-15H2,1-3H3
• InChIKey: MEACGVGLZQWYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[3-(pyrazol-1-yl)propyl]piperidin-4-amine
• 别名: N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.98796
• LogD (pH = 7.4): 0.04446065
• Log P: 2.898112
• 摩尔折射率: 119.2171 cm^3
• 极化性: 40.580044 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8