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

• ChemBase ID: 792645
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O3S/c1-3-10-25(23,24)21-9-6-13-12(11-21)14(19-16(17-2)18-13)15(22)20-7-4-5-8-20/h3-11H2,1-2H3,(H,17,18,19)
• InChIKey: IQXRHYRJYIUFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(propane-1-sulfonyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-6-(propane-1-sulfonyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-6-(propylsulfonyl)-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): 0.055481236
• LogD (pH = 7.4): 0.05550098
• Log P: 0.055501234
• Molar Refractivity: 97.446 cm^3
• Polarizability: 36.713356 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.7
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4