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

• ChemBase编号: 754534
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12c(c(c(nc1C(OC2)C)N)C#N)c1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1c(C#N)c(N)nc2c1COC2C
• InChI: InChI=1S/C19H18N6O2/c1-11-18-15(8-27-11)17(14(6-20)19(21)24-18)12-3-4-16(26-2)13(5-12)7-25-10-22-9-23-25/h3-5,9-11H,7-8H2,1-2H3,(H2,21,24)
• InChIKey: NWVYZZWDGYIBTJ-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]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.115992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.609442
• LogD (pH = 7.4): 1.6098044
• Log P: 1.6098089
• 摩尔折射率: 113.0195 cm^3
• 极化性: 38.625473 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: 1.66
• LOG S: -3.52
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4