2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 715691
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1c(c2c(nc1C)nccc2)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1nc(NCCN2CCC(C2)c2ccccc2C)c2c(n1)nccc2
• InChI: InChI=1S/C21H25N5/c1-15-6-3-4-7-18(15)17-9-12-26(14-17)13-11-23-21-19-8-5-10-22-20(19)24-16(2)25-21/h3-8,10,17H,9,11-14H2,1-2H3,(H,22,23,24,25)
• InChIKey: VQJOTFBLFGOCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.394724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3199304
• LogD (pH = 7.4): 1.8832216
• Log P: 3.6932352
• Molar Refractivity: 108.516 cm^3
• Polarizability: 40.54081 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.97
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5