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

• ChemBase ID: 679159
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-13-19(4-9-26-10-5-19)12-22-18-15-3-8-21-11-16(15)23-17(24-18)14-1-6-20-7-2-14/h1-2,6-7,21,25H,3-5,8-13H2,(H,22,23,24)
• InChIKey: PLEDDZUHBMJWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063111
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9784783
• LogD (pH = 7.4): -0.2204092
• Log P: 0.5783349
• Molar Refractivity: 111.9855 cm^3
• Polarizability: 38.76869 Å^3
• Polar Surface Area: 92.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.01
• LOG S: 0.08
• Polar Surface Area: 92.19 Å^2
• Rotatable Bonds: 5