N-[(3R,4S)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase ID: 559561
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)C)C2CC2)nc(nc(c1)N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C18H29N7O/c1-12(26)20-15-11-25(10-14(15)13-3-4-13)17-9-16(21-18(19)22-17)24-7-5-23(2)6-8-24/h9,13-15H,3-8,10-11H2,1-2H3,(H,20,26)(H2,19,21,22)/t14-,15+/m1/s1
• InChIKey: MJOISVKBUKTVIQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359059
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0105622
• LogD (pH = 7.4): 0.5144198
• Log P: 0.86896795
• Molar Refractivity: 104.627 cm^3
• Polarizability: 38.299206 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 4