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

• ChemBase ID: 457556
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(nc2c(c1NCCO)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: OCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C16H19N5O2/c1-11(23)21-8-5-12-14(10-21)19-16(13-4-2-3-6-17-13)20-15(12)18-7-9-22/h2-4,6,22H,5,7-10H2,1H3,(H,18,19,20)
• InChIKey: KIPOANYJHUYSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47697768
• LogD (pH = 7.4): 0.4784874
• Log P: 0.4785067
• Molar Refractivity: 98.0054 cm^3
• Polarizability: 33.056767 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.14
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4