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

• ChemBase ID: 580835
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)c2sccc2)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-19-18-20-13-6-9-23(16(24)14-5-4-10-26-14)11-12(13)15(21-18)17(25)22-7-2-3-8-22/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,20,21)
• InChIKey: KNDOAERXSKUGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2959783
• LogD (pH = 7.4): 1.2959985
• Log P: 1.2959987
• Molar Refractivity: 102.009 cm^3
• Polarizability: 36.96163 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.7
• LOG S: -2.62
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3