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

• ChemBase ID: 749665
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: n1c(scc1CNc1nc(nc2c1CCNCC2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2csc(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H21N5S/c1-13-22-17-8-10-20-9-7-16(17)18(23-13)21-11-15-12-25-19(24-15)14-5-3-2-4-6-14/h2-6,12,20H,7-11H2,1H3,(H,21,22,23)
• InChIKey: GCMYVTGOZKTOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20852144
• LogD (pH = 7.4): 1.0340698
• Log P: 3.1639836
• Molar Refractivity: 112.9892 cm^3
• Polarizability: 38.929585 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: 2.97
• LOG S: -3.29
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4