5-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidine-1-carbonyl)-4-methylpyrimidin-2-amine

• ChemBase ID: 364685
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCC1)c1c(nc(nc1)N)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)c1cnc(nc1C)N)C
• InChI: InChI=1S/C19H25N5O/c1-13-16(11-21-19(20)22-13)18(25)24-10-4-5-17(24)15-8-6-14(7-9-15)12-23(2)3/h6-9,11,17H,4-5,10,12H2,1-3H3,(H2,20,21,22)
• InChIKey: HMWZOJXKFYYOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidine-1-carbonyl)-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidine-1-carbonyl)-4-methylpyrimidin-2-amine
• Synonyms: 5-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)carbonyl]-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6985495
• LogD (pH = 7.4): -0.06631987
• Log P: 1.4603926
• Molar Refractivity: 101.1985 cm^3
• Polarizability: 37.552544 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.986232

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.32
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4