2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 774540
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(c(c(nc(c1)c1cnccc1)N)C#N)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCCOc2cc1OC)c1cccnc1
• InChI: InChI=1S/C20H16N4O3/c1-25-17-9-19-18(26-5-6-27-19)8-14(17)13-7-16(12-3-2-4-23-11-12)24-20(22)15(13)10-21/h2-4,7-9,11H,5-6H2,1H3,(H2,22,24)
• InChIKey: DUWKMUADOMLJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.15527
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.172436
• LogD (pH = 7.4): 2.194994
• Log P: 2.195291
• 摩尔折射率: 99.8007 cm^3
• 极化性: 40.24224 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.09
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 3