N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 642061
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c2nc(ncc2C)NCC2CN(Cc3ccccc3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCC2CCN(C2)Cc2ccccc2)ncc1C
• InChI: InChI=1S/C21H26N6/c1-16-10-22-21(25-20(16)19-12-24-26(2)15-19)23-11-18-8-9-27(14-18)13-17-6-4-3-5-7-17/h3-7,10,12,15,18H,8-9,11,13-14H2,1-2H3,(H,22,23,25)
• InChIKey: RXPCTMMJLHGDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23096895
• LogD (pH = 7.4): 1.3504428
• Log P: 2.9845247
• Molar Refractivity: 121.7528 cm^3
• Polarizability: 42.43935 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.42
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6