4-{4-[(propan-2-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase ID: 563438
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)NC(C)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C17H21N5O/c1-10(2)20-17-13-7-8-19-9-14(13)21-16(22-17)12-5-3-11(4-6-12)15(18)23/h3-6,10,19H,7-9H2,1-2H3,(H2,18,23)(H,20,21,22)
• InChIKey: REWXKTXUXPVPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(propan-2-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC Traditional name: 4-[4-(isopropylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-[4-(isopropylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7196811
• LogD (pH = 7.4): 1.0356938
• Log P: 1.8340242
• Molar Refractivity: 102.9219 cm^3
• Polarizability: 34.545044 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -2.08
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4