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

• ChemBase编号: 315103
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H32N6/c1-5-6-18-13-20(23-16(2)22-18)26-11-8-19(9-12-26)24(3)10-7-17-14-21-25(4)15-17/h13-15,19H,5-12H2,1-4H3
• InChIKey: ATWWZVMIKJCVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7503805
• LogD (pH = 7.4): 0.8021963
• Log P: 3.0304694
• 摩尔折射率: 119.6303 cm^3
• 极化性: 40.500652 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.18
• LOG S: -2.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7