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

• ChemBase ID: 612429
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: c1(c(scn1)CNc1c2c(ncn1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1scnc1c1ccccc1
• InChI: InChI=1S/C18H19N5S/c1-2-4-13(5-3-1)17-16(24-12-23-17)10-20-18-14-6-8-19-9-7-15(14)21-11-22-18/h1-5,11-12,19H,6-10H2,(H,20,21,22)
• InChIKey: PBFWQWJBKRZTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.558025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60090977
• LogD (pH = 7.4): 0.5000184
• Log P: 2.582474
• Molar Refractivity: 98.3337 cm^3
• Polarizability: 37.84355 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: 2.58
• LOG S: -2.86
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4