N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 614624
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc3c2CCCC3)N)CCC1)C
• Canonical SMILES: Nc1nc(NCC2CCCN(C2)S(=O)(=O)C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)20-8-4-5-11(10-20)9-17-14-12-6-2-3-7-13(12)18-15(16)19-14/h11H,2-10H2,1H3,(H3,16,17,18,19)
• InChIKey: VMSRSFCNAQNZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.71748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1896207
• LogD (pH = 7.4): 0.109019846
• Log P: 0.5438981
• Molar Refractivity: 92.9769 cm^3
• Polarizability: 34.818996 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.4
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3