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

• ChemBase ID: 855238
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)[C@@H](N)CO)C2)N1CCC(CC1)O
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O)N
• InChI: InChI=1S/C17H28N6O3/c1-21(2)17-19-14-5-8-23(16(26)13(18)10-24)9-12(14)15(20-17)22-6-3-11(25)4-7-22/h11,13,24-25H,3-10,18H2,1-2H3/t13-/m0/s1
• InChIKey: BXEJJGLMEXLWPM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one
• Synonyms: 1-[6-[(2S)-2-amino-3-hydroxypropanoyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.727481
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.273088
• LogD (pH = 7.4): -1.9043398
• Log P: -1.3071462
• Molar Refractivity: 100.5063 cm^3
• Polarizability: 37.32852 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.17
• LOG S: -3.02
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 4