N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazin-2-amine

• ChemBase ID: 500059
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(N2CCCC2)c(NCC2Cc3c(OC2)cc(cc3)OC)nccn1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nccnc1N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-16-5-4-15-10-14(13-25-17(15)11-16)12-22-18-19(21-7-6-20-18)23-8-2-3-9-23/h4-7,11,14H,2-3,8-10,12-13H2,1H3,(H,20,22)
• InChIKey: RUVBCUCCJPRPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazin-2-amine
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazin-2-amine
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-pyrrolidin-1-ylpyrazin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.481007
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3437238
• LogD (pH = 7.4): 2.3442175
• Log P: 2.344224
• Molar Refractivity: 99.4698 cm^3
• Polarizability: 36.804623 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.08
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5