1-(azepan-1-yl)-3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propan-2-ol

• ChemBase ID: 625570
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5O/c1-13-9-14(2)22-18-16(13)17(20-12-21-18)19-10-15(24)11-23-7-5-3-4-6-8-23/h9,12,15,24H,3-8,10-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: DGTJKRLRQCNLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4253155
• LogD (pH = 7.4): -0.03289726
• Log P: 1.9276663
• Molar Refractivity: 99.081 cm^3
• Polarizability: 37.14032 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -2.99
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5