N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 788955
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: n1c(nccc1CN1CC(CNC(=O)C2CCC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)18-20-9-8-17(22-18)13-23-10-4-5-15(12-23)11-21-19(24)16-6-3-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H,21,24)
• InChIKey: ASRRFIOEMKXCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.335411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9171148
• LogD (pH = 7.4): 2.3658092
• Log P: 2.5521371
• Molar Refractivity: 96.1136 cm^3
• Polarizability: 37.358627 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.25
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6