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

• ChemBase ID: 315344
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: n1c(c(sc1C)CNc1nc(nc2c1CCNCC2)C)CC
• Canonical SMILES: CCc1nc(sc1CNc1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H23N5S/c1-4-13-15(22-11(3)21-13)9-18-16-12-5-7-17-8-6-14(12)19-10(2)20-16/h17H,4-9H2,1-3H3,(H,18,19,20)
• InChIKey: WJOCZWQKRGHYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.867413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1901504
• LogD (pH = 7.4): 0.05471147
• Log P: 2.1848278
• Molar Refractivity: 91.853 cm^3
• Polarizability: 34.020905 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: 1.82
• LOG S: -2.06
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4