N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 557288
• Molecular Formular: C15H20ClN5S
• Molecular Mass: 337.8708
• Monoisotopic Mass: 337.11279435
• SMILES: s1c(c(nc1CCNc1nc(nc2c1CCNCC2)C)C)Cl
• Canonical SMILES: Cc1nc(NCCc2nc(c(s2)Cl)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20ClN5S/c1-9-14(16)22-13(19-9)5-8-18-15-11-3-6-17-7-4-12(11)20-10(2)21-15/h17H,3-8H2,1-2H3,(H,18,20,21)
• InChIKey: MUQSPLRMXPXHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3044096
• LogD (pH = 7.4): -0.054415174
• Log P: 2.0770912
• Molar Refractivity: 90.9924 cm^3
• Polarizability: 34.151325 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -2.66
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4