2-methoxy-4-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile

• ChemBase编号: 374122
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(OC(CN(Cc2cnccc2)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-4-5-8-17(15-24(2)14-16-7-6-10-22-13-16)26-19-9-11-23-20(25-3)18(19)12-21/h4,6-7,9-11,13,17H,1,5,8,14-15H2,2-3H3
• InChIKey: VRYOGPMWYASNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19390148
• LogD (pH = 7.4): 1.9640504
• Log P: 2.9404767
• 摩尔折射率: 101.5263 cm^3
• 极化性: 39.172405 Å^3
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.95
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 10