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

• ChemBase ID: 697516
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H23N5O/c1-11-7-12(2)20-16-14(11)15(18-10-19-16)17-8-13(22)9-21-5-3-4-6-21/h7,10,13,22H,3-6,8-9H2,1-2H3,(H,17,18,19,20)
• InChIKey: VGDHDALJKCFIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.182725
• LogD (pH = 7.4): -0.59585905
• Log P: 1.0385289
• Molar Refractivity: 89.879 cm^3
• Polarizability: 33.456123 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: 1.67
• LOG S: -1.82
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5