2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 683001
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: n1c(c2oc(cc2)C)c(c(c(c1N)C#N)c1cnc(nc1)OC)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)OC)C)c1ccc(o1)C
• InChI: InChI=1S/C17H15N5O2/c1-9-4-5-13(24-9)15-10(2)14(12(6-18)16(19)22-15)11-7-20-17(23-3)21-8-11/h4-5,7-8H,1-3H3,(H2,19,22)
• InChIKey: TUUXKXXQGMKPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831291
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4283173
• LogD (pH = 7.4): 2.4283357
• Log P: 2.428336
• Molar Refractivity: 90.1923 cm^3
• Polarizability: 35.448235 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -4.42
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 3