4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 573962
• Molecular Formular: C22H29N7
• Molecular Mass: 391.51256
• Monoisotopic Mass: 391.24844396
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCC(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C22H29N7/c1-4-29-17(3)21(16(2)27-29)19-9-11-24-22(26-19)25-15-20(28-12-5-6-13-28)18-8-7-10-23-14-18/h7-11,14,20H,4-6,12-13,15H2,1-3H3,(H,24,25,26)
• InChIKey: HEBBPMNOCMGQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-pyridinyl)-2-(1-pyrrolidinyl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42350522
• LogD (pH = 7.4): 1.3460797
• Log P: 2.3409846
• Molar Refractivity: 128.7055 cm^3
• Polarizability: 45.123943 Å^3
• Polar Surface Area: 71.76 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: 2.27
• LOG S: -1.69
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7