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

• ChemBase ID: 555203
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)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)c1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-20(2,3)16(21)19(27)26-11-9-13-15(12-26)23-17(24-18(13)25(4)5)14-8-6-7-10-22-14/h6-8,10,16H,9,11-12,21H2,1-5H3/t16-/m1/s1
• InChIKey: ZISOVPMYWCFKRM-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-2-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-2-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-2-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): 0.1325313
• LogD (pH = 7.4): 1.8533375
• Log P: 2.7395086
• Molar Refractivity: 117.1952 cm^3
• Polarizability: 41.319965 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: 1.63
• LOG S: -3.28
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4