5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 361900
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-18(2)25-22-23-16-20(17-24-22)21(28)27-13-7-12-26(14-15-27)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H,23,24,25)
• InChIKey: YTXGRHMHMNNIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-isopropyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8691635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0684236
• LogD (pH = 7.4): 1.704047
• Log P: 2.6374574
• Molar Refractivity: 115.7854 cm^3
• Polarizability: 43.08822 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.78
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7