N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase ID: 843679
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2ncncc2)CCC1
• Canonical SMILES: O=C(c1ccncn1)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H22N6O/c1-12-15(21-11-19-12)9-22-6-2-3-13(8-22)7-18-16(23)14-4-5-17-10-20-14/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,18,23)(H,19,21)
• InChIKey: TZHUONBBBTXJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• Synonyms: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8521314
• LogD (pH = 7.4): -1.0053041
• Log P: -0.30375987
• Molar Refractivity: 88.5321 cm^3
• Polarizability: 33.25426 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.62
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5