2-(ethoxymethyl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 622572
• Molecular Formular: C15H24N4OS
• Molecular Mass: 308.44226
• Monoisotopic Mass: 308.16708241
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC1CCSC1
• Canonical SMILES: CCOCc1nc(NC2CSCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N4OS/c1-2-20-9-14-18-13-4-7-16-6-3-12(13)15(19-14)17-11-5-8-21-10-11/h11,16H,2-10H2,1H3,(H,17,18,19)
• InChIKey: RLKSMTPYRSFDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.399565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9227742
• LogD (pH = 7.4): -0.72282094
• Log P: 1.3549869
• Molar Refractivity: 89.5325 cm^3
• Polarizability: 33.59712 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -1.48
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5