2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 855509
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cc(Cn2ncnc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1c(C#N)c(N)nc2c1COCC2
• InChI: InChI=1S/C19H18N6O2/c1-26-17-3-2-12(6-13(17)8-25-11-22-10-23-25)18-14(7-20)19(21)24-16-4-5-27-9-15(16)18/h2-3,6,10-11H,4-5,8-9H2,1H3,(H2,21,24)
• InChIKey: AIWXQQNOVDNRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.490938
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2718707
• LogD (pH = 7.4): 1.277979
• Log P: 1.2780575
• 摩尔折射率: 113.225 cm^3
• 极化性: 38.552456 Å^3
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.29
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4