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

• ChemBase ID: 657097
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(nc2c(c1NCCCCCN)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: NCCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-14(26)25-11-7-16-17(13-25)23-18(15-6-5-9-21-12-15)24-19(16)22-10-4-2-3-8-20/h5-6,9,12H,2-4,7-8,10-11,13,20H2,1H3,(H,22,23,24)
• InChIKey: ZVKOEJNZPPKUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.584866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2699568
• LogD (pH = 7.4): -1.7098057
• Log P: 0.9531877
• Molar Refractivity: 114.1459 cm^3
• Polarizability: 39.4713 Å^3
• Polar Surface Area: 97.03 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: 0.19
• LOG S: -3.26
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7