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

• ChemBase编号: 508731
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(nc(nc(c1)C(C)C)C)OC(CN(C1CCN(CC1)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cc(nc(n1)C)C(C)C)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H36N4O/c1-7-8-9-19(15-25(6)18-10-12-24(5)13-11-18)26-21-14-20(16(2)3)22-17(4)23-21/h7,14,16,18-19H,1,8-13,15H2,2-6H3
• InChIKey: OZLIGKUMIMZMKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3367854
• LogD (pH = 7.4): 1.2260886
• Log P: 3.8925004
• 摩尔折射率: 109.5754 cm^3
• 极化性: 42.46538 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9