[1-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase ID: 592451
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(nc2c(c1NCCN1C(CO)CCCC1)CCNC2)c1ccncc1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H28N6O/c27-14-16-3-1-2-11-26(16)12-10-23-20-17-6-9-22-13-18(17)24-19(25-20)15-4-7-21-8-5-15/h4-5,7-8,16,22,27H,1-3,6,9-14H2,(H,23,24,25)
• InChIKey: NISKREGXBYGHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112638
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.2190437
• LogD (pH = 7.4): -0.6797339
• Log P: 1.2272514
• Molar Refractivity: 118.6428 cm^3
• Polarizability: 41.4451 Å^3
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.41
• LOG S: -1.23
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 6