1-{4-[(1,3-dihydroxypropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 737033
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC(CO)CO
• Canonical SMILES: OCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)CO
• InChI: InChI=1S/C17H21N5O3/c1-11(25)22-7-4-14-15(8-22)20-16(12-2-5-18-6-3-12)21-17(14)19-13(9-23)10-24/h2-3,5-6,13,23-24H,4,7-10H2,1H3,(H,19,20,21)
• InChIKey: XCRKEUMVZOZOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1,3-dihydroxypropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1,3-dihydroxypropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 2-[(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.719065
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.56725377
• LogD (pH = 7.4): -0.5401963
• Log P: -0.539841
• Molar Refractivity: 104.3399 cm^3
• Polarizability: 35.52782 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.28
• LOG S: -1.92
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 5