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

• ChemBase ID: 499358
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(S(=O)(=O)C)ccc1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-19-16-11-22(9-8-15(16)17(20-12)21(2)3)18(23)13-6-5-7-14(10-13)26(4,24)25/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: JNYONNLSAYSTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methanesulfonylbenzoyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(3-methanesulfonylbenzoyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N,2-trimethyl-7-[3-(methylsulfonyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.681385
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2115399
• LogD (pH = 7.4): 1.4027371
• Log P: 1.4058162
• Molar Refractivity: 102.3642 cm^3
• Polarizability: 38.354546 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.35
• LOG S: -2.94
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3