N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 838203
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(nc(nc2c1cccn2)C)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)nccc2
• InChI: InChI=1S/C18H18N4O/c1-12-21-17-15(7-4-9-19-17)18(22-12)20-11-16-14-6-3-2-5-13(14)8-10-23-16/h2-7,9,16H,8,10-11H2,1H3,(H,19,20,21,22)
• InChIKey: LVPQGNZCBMYVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.254148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9787424
• LogD (pH = 7.4): 2.978811
• Log P: 2.978812
• Molar Refractivity: 91.984 cm^3
• Polarizability: 34.22813 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -4.06
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3