N,N,2-trimethyl-7-[(3-methylphenyl)methanesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 508686
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N(C)C)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-6-5-7-15(10-13)12-25(23,24)22-9-8-16-17(11-22)19-14(2)20-18(16)21(3)4/h5-7,10H,8-9,11-12H2,1-4H3
• InChIKey: DERKXQYDIXMJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-7-[(3-methylphenyl)methanesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N,2-trimethyl-7-[(3-methylphenyl)methanesulfonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N,2-trimethyl-7-[(3-methylbenzyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.602111
• LogD (pH = 7.4): 2.7850485
• Log P: 2.787962
• Molar Refractivity: 101.0687 cm^3
• Polarizability: 38.426914 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -4.06
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3