4-{7-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 535380
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c26-21(18-12-17(18)15-4-2-1-3-5-15)25-7-6-16-19(13-25)22-14-23-20(16)24-8-10-27-11-9-24/h1-5,14,17-18H,6-13H2/t17-,18+/m0/s1
• InChIKey: JEIOIZMVKXZVBC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{7-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• Synonyms: 4-(4-morpholinyl)-7-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0071745
• LogD (pH = 7.4): 2.023791
• Log P: 2.024007
• Molar Refractivity: 104.183 cm^3
• Polarizability: 39.237026 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.61
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3