2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile

• ChemBase ID: 860395
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(c(nc(C2(CC2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)C1(C)CC1
• InChI: InChI=1S/C15H15N5O/c1-15(3-4-15)12-5-10(11(6-16)13(17)20-12)9-7-18-14(21-2)19-8-9/h5,7-8H,3-4H2,1-2H3,(H2,17,20)
• InChIKey: SXVSBIBYTQLBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.43647
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0871067
• LogD (pH = 7.4): 2.089185
• Log P: 2.0892117
• Molar Refractivity: 79.338 cm^3
• Polarizability: 30.651136 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.57
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3