N-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 834248
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-3-4-18-14(12-17)11-15(13-27-18)19(25)24-9-5-16(6-10-24)23-20-21-7-2-8-22-20/h2-4,7-8,12,15-16H,5-6,9-11,13H2,1H3,(H,21,22,23)
• InChIKey: AMBAVQWGCACZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: N-{1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167882
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.196115
• LogD (pH = 7.4): 1.1993172
• Log P: 1.1993582
• Molar Refractivity: 102.9216 cm^3
• Polarizability: 38.80662 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.74
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4