N,1-dimethyl-N-(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine

• ChemBase编号: 328482
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nc(nc(c1)OC(CN(C1CCN(CC1)C)C)CCC=C)C)n1nccc1
• Canonical SMILES: C=CCCC(Oc1nc(C)nc(c1)n1cccn1)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N6O/c1-5-6-8-19(16-26(4)18-9-13-25(3)14-10-18)28-21-15-20(23-17(2)24-21)27-12-7-11-22-27/h5,7,11-12,15,18-19H,1,6,8-10,13-14,16H2,2-4H3
• InChIKey: WESIFVVDLODWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-(2-{[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine
• 别名: N,1-dimethyl-N-(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0783198
• LogD (pH = 7.4): 0.4673
• Log P: 3.1268191
• 摩尔折射率: 114.4577 cm^3
• 极化性: 43.41553 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.92
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9