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

• ChemBase ID: 624666
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1c(c2c(nc1N)CNCC2)NCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C17H22N6O2/c1-25-14-5-3-2-4-12(14)21-15(24)7-9-20-16-11-6-8-19-10-13(11)22-17(18)23-16/h2-5,19H,6-10H2,1H3,(H,21,24)(H3,18,20,22,23)
• InChIKey: ZKSSYZKWJLHNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-({2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-N-(2-methoxyphenyl)propanamide
• Synonyms: N~3~-(2-amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N~1~-(2-methoxyphenyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452381
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.7075549
• LogD (pH = 7.4): 0.020718224
• Log P: 0.6381671
• Molar Refractivity: 99.4359 cm^3
• Polarizability: 35.90888 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.61
• LOG S: -2.22
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6