N-[2-(azepan-1-yl)ethyl]-2-(ethylamino)-N-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 612694
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: C(=O)(N(CCN1CCCCCC1)C(C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H31N5O/c1-4-19-18-20-13-16(14-21-18)17(24)23(15(2)3)12-11-22-9-7-5-6-8-10-22/h13-15H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: PJZPPBKPBDCVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-2-(ethylamino)-N-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-2-(ethylamino)-N-isopropylpyrimidine-5-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-2-(ethylamino)-N-isopropylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.32

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.318656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1116039
• LogD (pH = 7.4): 0.5806269
• Log P: 1.9430623
• Molar Refractivity: 100.412 cm^3
• Polarizability: 37.251934 Å^3
• Polar Surface Area: 61.36 Å^2