N-methyl-5-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide

• ChemBase ID: 571987
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-21-20(26)17-8-7-14(27-17)11-23-19-15-9-10-22-12-16(15)24-18(25-19)13-5-3-2-4-6-13/h2-8,22H,9-12H2,1H3,(H,21,26)(H,23,24,25)
• InChIKey: SDTBQBMVHABSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide
• Synonyms: N-methyl-5-{[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806441
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.58880925
• LogD (pH = 7.4): 1.1666378
• Log P: 1.966397
• Molar Refractivity: 115.5322 cm^3
• Polarizability: 39.16718 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.42
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5