N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 828331
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5O/c1-13-9-14(2)22-18-16(13)17(20-12-21-18)19-10-15-5-7-23(11-15)6-4-8-24-3/h9,12,15H,4-8,10-11H2,1-3H3,(H,19,20,21,22)
• InChIKey: JCFJMQKDFPUENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.880157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.072469
• LogD (pH = 7.4): -0.8557547
• Log P: 1.341801
• Molar Refractivity: 99.8346 cm^3
• Polarizability: 37.213467 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -1.94
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7