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

• ChemBase ID: 723729
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-18(13-23-20(25-14)16-6-4-10-22-11-16)21(26)24-12-17-9-8-15-5-2-3-7-19(15)27-17/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,24,26)/t17-/m1/s1
• InChIKey: KCJXHUFIXRNXID-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4814463
• LogD (pH = 7.4): 2.4896567
• Log P: 2.4897628
• Molar Refractivity: 112.6761 cm^3
• Polarizability: 39.352055 Å^3
• Polar Surface Area: 77.0 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: 2.76
• LOG S: -4.18
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4