N4-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 848478
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(nc(cc1NC1CC1)CC1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C18H22N4O2/c1-23-15-4-2-3-12-7-11(10-24-17(12)15)8-14-9-16(20-13-5-6-13)22-18(19)21-14/h2-4,9,11,13H,5-8,10H2,1H3,(H3,19,20,21,22)
• InChIKey: BBTAKMRFQQYCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.001951
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6205184
• LogD (pH = 7.4): 1.8505768
• Log P: 2.4187717
• Molar Refractivity: 94.668 cm^3
• Polarizability: 34.888718 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -4.49
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5