N-(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 338108
• Molecular Formular: C14H24N6O2S
• Molecular Mass: 340.44436
• Monoisotopic Mass: 340.16814504
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H24N6O2S/c1-23(21,22)19-10-4-8-20(9-5-10)13-11-2-6-16-7-3-12(11)17-14(15)18-13/h10,16,19H,2-9H2,1H3,(H2,15,17,18)
• InChIKey: RYJYKSCKPMVWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.530098
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.5857344
• LogD (pH = 7.4): -3.1277463
• Log P: -1.0714607
• Molar Refractivity: 91.2722 cm^3
• Polarizability: 34.515495 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.97
• LOG S: -1.16
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 2