1-{4-[(oxolan-3-ylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 794754
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1COCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1COCC1)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-13(25)24-8-4-16-17(11-24)22-18(15-2-6-20-7-3-15)23-19(16)21-10-14-5-9-26-12-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,21,22,23)
• InChIKey: NSUCLKVEWHLJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(oxolan-3-ylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(oxolan-3-ylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 7-acetyl-2-pyridin-4-yl-N-(tetrahydrofuran-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.258333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.719643
• LogD (pH = 7.4): 0.7505239
• Log P: 0.75093126
• Molar Refractivity: 110.6788 cm^3
• Polarizability: 37.911774 Å^3
• Polar Surface Area: 80.24 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: -0.34
• LOG S: -2.8
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4