(2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one

• ChemBase ID: 722858
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@H](C(C)(C)C)N)CC2)N(C)C
• Canonical SMILES: O=C([C@H](C(C)(C)C)N)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H28N6O/c1-20(2,3)16(21)19(27)26-11-8-14-15(12-26)23-17(24-18(14)25(4)5)13-6-9-22-10-7-13/h6-7,9-10,16H,8,11-12,21H2,1-5H3/t16-/m1/s1
• InChIKey: XUEWCKHNHUTOJP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one
• Synonyms: 7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N,N-dimethyl-2-pyridin-4-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): -0.2809676
• LogD (pH = 7.4): 1.4658817
• Log P: 2.3523955
• Molar Refractivity: 117.5672 cm^3
• Polarizability: 41.31158 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4