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

• ChemBase ID: 335124
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1c(nc2c(c1NCCC(=O)Nc1c(OC)cccc1)CCNC2)N(C)C
• Canonical SMILES: COc1ccccc1NC(=O)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-25(2)19-23-15-12-20-10-8-13(15)18(24-19)21-11-9-17(26)22-14-6-4-5-7-16(14)27-3/h4-7,20H,8-12H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: UZAJPXMYAACSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452386
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.75736934
• LogD (pH = 7.4): 0.9676123
• Log P: 1.5751369
• Molar Refractivity: 109.1641 cm^3
• Polarizability: 39.582882 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.9
• LOG S: -3.52
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7