5-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-2-carbonitrile

• ChemBase编号: 457704
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N#Cc1ncc(OC(CN(Cc2cnccc2)C)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nc1)C#N)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H22N4O/c1-3-4-7-19(24-18-9-8-17(11-20)22-13-18)15-23(2)14-16-6-5-10-21-12-16/h3,5-6,8-10,12-13,19H,1,4,7,14-15H2,2H3
• InChIKey: XGSVXCBHXORPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-2-carbonitrile
• IUPAC传统名: 5-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-2-carbonitrile
• 别名: 5-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10838124
• LogD (pH = 7.4): 1.8751183
• Log P: 2.8895407
• 摩尔折射率: 94.3776 cm^3
• 极化性: 36.661587 Å^3
• 极化表面积: 62.04 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: 3.08
• LOG S: -2.14
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 9