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

• ChemBase编号: 662299
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(Cn3cncn3)c(cc1C)C)COCC2
• InChI: InChI=1S/C20H20N6O/c1-12-5-13(2)15(6-14(12)8-26-11-23-10-24-26)19-16(7-21)20(22)25-18-3-4-27-9-17(18)19/h5-6,10-11H,3-4,8-9H2,1-2H3,(H2,22,25)
• InChIKey: SSBJWUHKFGTIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2,4-dimethyl-5-(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-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[2,4-dimethyl-5-(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: 19.484756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4565923
• LogD (pH = 7.4): 2.4624958
• Log P: 2.4625714
• 摩尔折射率: 116.8442 cm^3
• 极化性: 39.559875 Å^3
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.22
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 3