N-[(5-chlorothiophen-2-yl)methyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 671452
• Molecular Formular: C16H21ClN4OS
• Molecular Mass: 352.88214
• Monoisotopic Mass: 352.11245999
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1sc(cc1)Cl
• Canonical SMILES: CCOCc1nc(NCc2ccc(s2)Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H21ClN4OS/c1-2-22-10-15-20-13-6-8-18-7-5-12(13)16(21-15)19-9-11-3-4-14(17)23-11/h3-4,18H,2,5-10H2,1H3,(H,19,20,21)
• InChIKey: LZCSPXQMEXVYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.456453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31135088
• LogD (pH = 7.4): 0.8888348
• Log P: 2.9663332
• Molar Refractivity: 95.258 cm^3
• Polarizability: 35.940998 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.02
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6