4-(4-{[(1R)-1-phenylethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase ID: 686329
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N[C@@H](c1ccccc1)C
• Canonical SMILES: C[C@H](c1ccccc1)Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H23N5O/c1-14(15-5-3-2-4-6-15)25-22-18-11-12-24-13-19(18)26-21(27-22)17-9-7-16(8-10-17)20(23)28/h2-10,14,24H,11-13H2,1H3,(H2,23,28)(H,25,26,27)/t14-/m1/s1
• InChIKey: ACDDKYAFLWRFLR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(1R)-1-phenylethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC Traditional name: 4-(4-{[(1R)-1-phenylethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• Synonyms: 4-(4-{[(1R)-1-phenylethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6575169
• LogD (pH = 7.4): 2.4128597
• Log P: 3.210081
• Molar Refractivity: 122.7859 cm^3
• Polarizability: 42.30655 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -3.38
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5