N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 582511
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(ncc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-14-18-11-10-15-6-4-5-9-19(15)27-18)16-12-23-21(24-13-16)25-17-7-2-1-3-8-17/h1-9,12-13,18H,10-11,14H2,(H,22,26)(H,23,24,25)/t18-/m1/s1
• InChIKey: CTNMANLEBFQEGN-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.431032
• LogD (pH = 7.4): 3.4310355
• Log P: 3.4310374
• Molar Refractivity: 103.2626 cm^3
• Polarizability: 38.937103 Å^3
• Polar Surface Area: 76.14 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: 2.98
• LOG S: -4.37
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5