N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 699099
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCCc1c([nH]nc1C)C
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H32N6/c1-5-17-13-20(23-16(4)22-17)26-11-8-18(9-12-26)21-10-6-7-19-14(2)24-25-15(19)3/h13,18,21H,5-12H2,1-4H3,(H,24,25)
• InChIKey: IDCFFHDJFKNPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7319502
• LogD (pH = 7.4): 0.12502119
• Log P: 2.9441795
• 摩尔折射率: 108.8608 cm^3
• 极化性: 40.422295 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.22
• LOG S: -2.69
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7