4-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 678756
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1c2c(ncn1)CCNCC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H21N5O2S/c17-24(22,23)13-3-1-12(2-4-13)5-10-19-16-14-6-8-18-9-7-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H2,17,22,23)(H,19,20,21)
• InChIKey: KMQISHHPHOLIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethyl)benzenesulfonamide
• Synonyms: 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.455069
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5310361
• LogD (pH = 7.4): -1.4270415
• Log P: 0.40959686
• Molar Refractivity: 95.4899 cm^3
• Polarizability: 36.17362 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.33
• LOG S: -1.01
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5