3-(2-amino-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 570751
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCc1c(NC[C@H]2CCc3c(O2)cccc3)nc(nc1C)N
• InChI: InChI=1S/C18H22N4O3/c1-11-14(8-9-16(23)24)17(22-18(19)21-11)20-10-13-7-6-12-4-2-3-5-15(12)25-13/h2-5,13H,6-10H2,1H3,(H,23,24)(H3,19,20,21,22)/t13-/m1/s1
• InChIKey: POBUILXTIRPXCI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-amino-4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8024523
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.20950525
• LogD (pH = 7.4): 0.10867029
• Log P: 0.20264249
• Molar Refractivity: 96.5091 cm^3
• Polarizability: 35.47251 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.02
• LOG S: -3.81
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 6