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

• ChemBase ID: 652874
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-13-22-15(12-25-13)11-21-19-16-7-9-20-10-8-17(16)23-18(24-19)14-5-3-2-4-6-14/h2-6,12,20H,7-11H2,1H3,(H,21,23,24)
• InChIKey: DISXACSXLDPCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.128014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13480628
• LogD (pH = 7.4): 1.049948
• Log P: 3.1639836
• Molar Refractivity: 113.115 cm^3
• Polarizability: 38.920696 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: 1.7
• LOG S: -2.21
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4