1-methanesulfonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine

• ChemBase ID: 589598
• Molecular Formular: C14H23N5O2S
• Molecular Mass: 325.42972
• Monoisotopic Mass: 325.157246
• SMILES: S(=O)(=O)(N1CCC(Nc2c3c(ncn2)CCNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H23N5O2S/c1-22(20,21)19-8-4-11(5-9-19)18-14-12-2-6-15-7-3-13(12)16-10-17-14/h10-11,15H,2-9H2,1H3,(H,16,17,18)
• InChIKey: NGJUFTLBYIOEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.718302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.401421
• LogD (pH = 7.4): -3.3005261
• Log P: -1.2175677
• Molar Refractivity: 87.2877 cm^3
• Polarizability: 33.35899 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -1.88
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2