methyl({2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 562877
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(ccn1)C)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O/c1-4-5-8-17(23-18-20-11-9-15(2)21-18)14-22(3)13-16-7-6-10-19-12-16/h4,6-7,9-12,17H,1,5,8,13-14H2,2-3H3
• InChIKey: AYBHYTVCDXATOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-2-[(4-methylpyrimidin-2-yl)oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09861002
• LogD (pH = 7.4): 1.873084
• Log P: 2.7519124
• 摩尔折射率: 92.3867 cm^3
• 极化性: 35.703022 Å^3
• 极化表面积: 51.14 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: 2.98
• LOG S: -1.72
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9