4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-6-methoxypyrimidin-2-amine

• ChemBase ID: 568664
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: n1c(nc(c2cc3c(OC(C3)CN)c(c2)Cl)cc1OC)N
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C14H15ClN4O2/c1-20-12-5-11(18-14(17)19-12)7-2-8-3-9(6-16)21-13(8)10(15)4-7/h2,4-5,9H,3,6,16H2,1H3,(H2,17,18,19)
• InChIKey: CGFVRZJKRQUBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-6-methoxypyrimidin-2-amine
• Synonyms: 4-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-6-methoxypyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -1.82

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.085993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9008669
• LogD (pH = 7.4): 0.23763868
• Log P: 2.1185026
• Molar Refractivity: 81.1072 cm^3
• Polarizability: 31.95746 Å^3
• Polar Surface Area: 96.28 Å^2