{2-[(4,6-dimethoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 556001
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(cc(n1)OC)OC)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc(OC)cc(n1)OC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O3/c1-5-6-9-16(14-23(2)13-15-8-7-10-20-12-15)26-19-21-17(24-3)11-18(22-19)25-4/h5,7-8,10-12,16H,1,6,9,13-14H2,2-4H3
• InChIKey: SSPVXPHNGJZIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4,6-dimethoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(4,6-dimethoxypyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-N-methyl-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8698227
• LogD (pH = 7.4): 2.6442995
• Log P: 3.4941146
• 摩尔折射率: 101.3486 cm^3
• 极化性: 38.97674 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.01
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 11