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

• ChemBase ID: 607142
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: c1(ncc(s1)CNc1c2c(ncn1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H19N5S/c1-2-4-13(5-3-1)18-21-11-14(24-18)10-20-17-15-6-8-19-9-7-16(15)22-12-23-17/h1-5,11-12,19H,6-10H2,(H,20,22,23)
• InChIKey: YTXVVBCJRUQMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.598768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6094188
• LogD (pH = 7.4): 0.4917054
• Log P: 2.5741687
• Molar Refractivity: 108.6711 cm^3
• Polarizability: 37.16621 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: 2.68
• LOG S: -2.94
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4