N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 322372
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1cccnc1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)17-9-15(27-25-17)12-26(3)20-16-6-8-22-11-18(16)23-19(24-20)14-5-4-7-21-10-14/h4-5,7,9-10,13,22H,6,8,11-12H2,1-3H3
• InChIKey: YNHBFWMHSZVSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6079483
• LogD (pH = 7.4): 2.3713188
• Log P: 3.1591322
• Molar Refractivity: 116.479 cm^3
• Polarizability: 39.995247 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -2.24
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5