3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpropanamide

• ChemBase ID: 335239
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(ncc(CN2CCC(CCC(=O)NC3CC3)CC2)cn1)N
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C16H25N5O/c17-16-18-9-13(10-19-16)11-21-7-5-12(6-8-21)1-4-15(22)20-14-2-3-14/h9-10,12,14H,1-8,11H2,(H,20,22)(H2,17,18,19)
• InChIKey: UHZMDRMXHICLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{1-[(2-amino-5-pyrimidinyl)methyl]-4-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2147892
• LogD (pH = 7.4): -0.44064227
• Log P: 0.42957106
• Molar Refractivity: 87.3995 cm^3
• Polarizability: 33.055668 Å^3
• Polar Surface Area: 84.14 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: -0.2
• LOG S: -2.0
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6