N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 625020
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2cnc(nc2)C(C)C)CC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCC(C1)CNC(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)17-20-9-15(10-21-17)12-23-7-5-14(11-23)8-22-18(24)16-4-3-6-19-16/h3-4,6,9-10,13-14,19H,5,7-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: FEJOPODNGZMUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9487799
• LogD (pH = 7.4): 0.8166365
• Log P: 1.4665095
• Molar Refractivity: 95.3414 cm^3
• Polarizability: 35.96945 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.25
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6