N-{[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 338538
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(ncc(CN2CCC(CNC(=O)C)CC2)cn1)NCC1OCCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H29N5O2/c1-14(24)19-9-15-4-6-23(7-5-15)13-16-10-20-18(21-11-16)22-12-17-3-2-8-25-17/h10-11,15,17H,2-9,12-13H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: QIVKGRNQFAZARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methyl}acetamide
• Synonyms: N-{[1-({2-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinyl}methyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5639
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2865837
• LogD (pH = 7.4): -0.54247844
• Log P: 0.05191055
• Molar Refractivity: 99.3031 cm^3
• Polarizability: 37.438828 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -2.41
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7