methyl (2S)-2-{[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]amino}propanoate

• ChemBase ID: 820447
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)N[C@H](C(=O)OC)C)CC2)N(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C19H24N6O3/c1-12(18(26)28-4)21-19(27)25-10-7-14-15(11-25)22-16(23-17(14)24(2)3)13-5-8-20-9-6-13/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,21,27)/t12-/m0/s1
• InChIKey: BHHQPSBQSDAWBY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonylamino]propanoate
• Synonyms: methyl N-{[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-L-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5010583
• LogD (pH = 7.4): 1.5284247
• Log P: 1.5287843
• Molar Refractivity: 115.2409 cm^3
• Polarizability: 39.875168 Å^3
• Polar Surface Area: 100.55 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: 1.08
• LOG S: -2.92
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 5