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

• ChemBase ID: 582832
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c12c(ncnc1CN(C(=O)[C@H]([C@H](O)C)N)CC2)N(C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)ncnc2N(C)C)N)O
• InChI: InChI=1S/C13H21N5O2/c1-8(19)11(14)13(20)18-5-4-9-10(6-18)15-7-16-12(9)17(2)3/h7-8,11,19H,4-6,14H2,1-3H3/t8-,11+/m1/s1
• InChIKey: GGSUJWMTCATGMX-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one
• Synonyms: (2R,3S)-3-amino-4-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2871084
• LogD (pH = 7.4): -1.5730867
• Log P: -0.9438122
• Molar Refractivity: 76.8818 cm^3
• Polarizability: 28.90346 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.26
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3