1-(2-amino-4-phenylpyrimidine-5-carbonyl)azepan-4-amine

• ChemBase ID: 576499
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(C(=O)N2CCC(N)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C17H21N5O/c18-13-7-4-9-22(10-8-13)16(23)14-11-20-17(19)21-15(14)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10,18H2,(H2,19,20,21)
• InChIKey: YRSFNEPECLRHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-phenylpyrimidine-5-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(2-amino-4-phenylpyrimidine-5-carbonyl)azepan-4-amine
• Synonyms: 1-[(2-amino-4-phenyl-5-pyrimidinyl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.807264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0610754
• LogD (pH = 7.4): -1.5165397
• Log P: 0.9592041
• Molar Refractivity: 91.0311 cm^3
• Polarizability: 35.31879 Å^3
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.94
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 2