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

• ChemBase ID: 332437
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(nc2c(c1NCCCCCO)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: OCCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-14(26)24-11-8-15-17(13-24)22-19(16-7-3-5-9-20-16)23-18(15)21-10-4-2-6-12-25/h3,5,7,9,25H,2,4,6,8,10-13H2,1H3,(H,21,22,23)
• InChIKey: FBLVSCQAHGZMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843914
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4457461
• LogD (pH = 7.4): 1.4473249
• Log P: 1.447345
• Molar Refractivity: 112.1164 cm^3
• Polarizability: 38.573338 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -3.21
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 7