6-(ethanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 324031
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)CC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)CC
• InChI: InChI=1S/C15H23N5O3S/c1-3-24(22,23)20-9-6-12-11(10-20)13(18-15(16-2)17-12)14(21)19-7-4-5-8-19/h3-10H2,1-2H3,(H,16,17,18)
• InChIKey: IYYUTOGHKNMQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(ethanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(ethylsulfonyl)-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.84533
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46704116
• LogD (pH = 7.4): -0.4670214
• Log P: -0.46702117
• Molar Refractivity: 92.922 cm^3
• Polarizability: 34.885292 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.1
• LOG S: -2.15
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3