{1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidin-3-yl}methanol

• ChemBase ID: 777466
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5O/c1-13-9-14(2)22-18-16(13)17(20-12-21-18)19-6-4-8-23-7-3-5-15(10-23)11-24/h9,12,15,24H,3-8,10-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: DCQCXJRIFNEHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidin-3-yl}methanol
• Synonyms: (1-{3-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1528778
• LogD (pH = 7.4): -0.65660375
• Log P: 1.1432432
• Molar Refractivity: 99.6844 cm^3
• Polarizability: 37.140347 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -1.71
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6