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

• ChemBase编号: 416919
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(OC(CN(Cc2nccnc2)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(Cc1cnccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-6-16(14-24(2)13-15-12-21-9-10-22-15)26-18-7-8-23-19(25-3)17(18)11-20/h4,7-10,12,16H,1,5-6,13-14H2,2-3H3
• InChIKey: BJSSPFYWEJBPOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3014345
• LogD (pH = 7.4): 1.6606735
• Log P: 1.804276
• 摩尔折射率: 98.8472 cm^3
• 极化性: 38.28042 Å^3
• 极化表面积: 84.16 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: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.4
• 极化表面积: 84.16 Å^2
• 可自由旋转的化学键: 10