N4-(azepan-2-ylmethyl)-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 364014
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: n1c(nc(cc1NCC1NCCCCC1)C(C)C)N
• Canonical SMILES: Nc1nc(NCC2CCCCCN2)cc(n1)C(C)C
• InChI: InChI=1S/C14H25N5/c1-10(2)12-8-13(19-14(15)18-12)17-9-11-6-4-3-5-7-16-11/h8,10-11,16H,3-7,9H2,1-2H3,(H3,15,17,18,19)
• InChIKey: QRKJCKSWQZPQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(azepan-2-ylmethyl)-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(azepan-2-ylmethyl)-6-isopropylpyrimidine-2,4-diamine
• Synonyms: N~4~-(azepan-2-ylmethyl)-6-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.0
• LOG S: -2.02
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 3
• LogD (pH = 5.5): -2.6469188
• LogD (pH = 7.4): -0.57455844
• Log P: 2.332022
• Molar Refractivity: 80.8065 cm^3
• Polarizability: 29.94717 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.99658
• H Acceptors: 5