N-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 708966
• Molecular Formular: C14H20N6O2S
• Molecular Mass: 336.4126
• Monoisotopic Mass: 336.13684491
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)C)NCc1ncc[nH]1)C
• Canonical SMILES: Cc1nc(NCc2ncc[nH]2)c2c(n1)CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S/c1-10-18-12-4-8-20(23(2,21)22)7-3-11(12)14(19-10)17-9-13-15-5-6-16-13/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18,19)
• InChIKey: RGRYJZGHXKJXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-2-methyl-7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -2.91

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.614407
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3130882
• LogD (pH = 7.4): -0.3035831
• Log P: -0.27039784
• Molar Refractivity: 88.6501 cm^3
• Polarizability: 33.545074 Å^3
• Polar Surface Area: 103.87 Å^2