4-({[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1,3-thiazol-2-amine

• ChemBase ID: 444447
• Molecular Formular: C16H18N8S
• Molecular Mass: 354.43272
• Monoisotopic Mass: 354.13751362
• SMILES: n1c(scc1CNc1c2c(ncn1)CCN(c1nccnc1)CC2)N
• Canonical SMILES: Nc1scc(n1)CNc1ncnc2c1CCN(CC2)c1nccnc1
• InChI: InChI=1S/C16H18N8S/c17-16-23-11(9-25-16)7-20-15-12-1-5-24(14-8-18-3-4-19-14)6-2-13(12)21-10-22-15/h3-4,8-10H,1-2,5-7H2,(H2,17,23)(H,20,21,22)
• InChIKey: FHACPNJRHBUSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.657486
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.5070639
• LogD (pH = 7.4): 0.78236103
• Log P: 0.78703576
• Molar Refractivity: 99.2298 cm^3
• Polarizability: 35.492634 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.45
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 4