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

• ChemBase ID: 742919
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(CCO)C
• Canonical SMILES: OCCN(c1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C15H19N5O/c1-20(8-9-21)15-11-5-7-16-10-13(11)18-14(19-15)12-4-2-3-6-17-12/h2-4,6,16,21H,5,7-10H2,1H3
• InChIKey: YKBWMMWEFMNBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577163
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1241215
• LogD (pH = 7.4): 0.6305518
• Log P: 1.4032655
• Molar Refractivity: 92.6743 cm^3
• Polarizability: 31.4446 Å^3
• Polar Surface Area: 74.17 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: -0.23
• LOG S: -0.08
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4