5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 757841
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C1ON=C(C1)C(C)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)15-10-17(26-22-15)19(25)24-9-6-14-16(11-24)20-13(3)21-18(14)23-7-4-5-8-23/h12,17H,4-11H2,1-3H3
• InChIKey: KMARFHKSCHFHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-isopropyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5-dihydro-1,2-oxazole
• Synonyms: 7-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3283
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7702825
• LogD (pH = 7.4): 2.9459527
• Log P: 2.9487092
• Molar Refractivity: 100.2578 cm^3
• Polarizability: 37.68181 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -3.45
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3