4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine

• ChemBase编号: 841587
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(C2CN(C2)C2CCN(c3nc(ncc3CC)C)CC2)nc(cc1C)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N6/c1-5-17-11-21-16(4)22-20(17)24-8-6-18(7-9-24)25-12-19(13-25)26-15(3)10-14(2)23-26/h10-11,18-19H,5-9,12-13H2,1-4H3
• InChIKey: BHRIJHJBTSUNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine
• 别名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21002053
• LogD (pH = 7.4): 2.3939831
• Log P: 2.7196033
• 摩尔折射率: 117.6169 cm^3
• 极化性: 39.691654 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4