5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-4-phenylpyrimidin-2-amine

• ChemBase ID: 829961
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)N)c2ccccc2)CCC1)C
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)22-9-5-8-21(10-11-22)16(23)14-12-19-17(18)20-15(14)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H2,18,19,20)
• InChIKey: FUPLQIOJLWDJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-4-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.80616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14155383
• LogD (pH = 7.4): -0.1403394
• Log P: -0.14032389
• Molar Refractivity: 99.7924 cm^3
• Polarizability: 39.114395 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.19
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 2