N4-[(8-methoxyquinolin-5-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 692836
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nc(nc2c1CCNC2)N(C)C)C
• InChI: InChI=1S/C21H26N6O/c1-26(2)21-24-17-12-22-11-9-16(17)20(25-21)27(3)13-14-7-8-18(28-4)19-15(14)6-5-10-23-19/h5-8,10,22H,9,11-13H2,1-4H3
• InChIKey: YSFMASCAZMAVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(8-methoxyquinolin-5-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(8-methoxyquinolin-5-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[(8-methoxyquinolin-5-yl)methyl]-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.61744803
• LogD (pH = 7.4): 2.3414505
• Log P: 2.9432325
• Molar Refractivity: 112.8715 cm^3
• Polarizability: 43.156837 Å^3
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -3.24
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 5