N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 469921
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)nc(cc(n1)C)NC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C19H25N5O2/c1-12-9-18(20-3)23-19(21-12)24-10-16(17(11-24)22-13(2)25)14-5-7-15(26-4)8-6-14/h5-9,16-17H,10-11H2,1-4H3,(H,22,25)(H,20,21,23)/t16-,17+/m0/s1
• InChIKey: HVEDCSIYKCTOFT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26207
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31487107
• LogD (pH = 7.4): 0.9460036
• Log P: 1.460692
• Molar Refractivity: 103.1305 cm^3
• Polarizability: 38.065968 Å^3
• Polar Surface Area: 79.38 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: 3.4
• LOG S: -4.7
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5