N-[(3S,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 495738
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)N)Nc1cc(ccc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H29N7O/c1-12(2)16-9-27(10-17(16)22-14(4)28)11-18-24-19(21)26-20(25-18)23-15-7-5-6-13(3)8-15/h5-8,12,16-17H,9-11H2,1-4H3,(H,22,28)(H3,21,23,24,25,26)/t16-,17+/m0/s1
• InChIKey: KUQSIKPZNUJEBD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-isopropylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805926
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.0639608
• LogD (pH = 7.4): 2.7011597
• Log P: 2.7200592
• Molar Refractivity: 112.221 cm^3
• Polarizability: 41.706676 Å^3
• Polar Surface Area: 109.06 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: 1.11
• LOG S: -2.94
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 6