4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase ID: 790115
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C18H21ClN4O2/c1-11(2)7-14-9-15(22-18(20)21-14)17(24)23-5-6-25-16-4-3-13(19)8-12(16)10-23/h3-4,8-9,11H,5-7,10H2,1-2H3,(H2,20,21,22)
• InChIKey: VQIIBAQRSHLMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-6-(2-methylpropyl)pyrimidin-2-amine
• Synonyms: 4-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-6-isobutylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.14292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1456897
• LogD (pH = 7.4): 3.1462464
• Log P: 3.1462536
• Molar Refractivity: 98.1481 cm^3
• Polarizability: 36.76536 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.55
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 3