N-(1-benzylpyrrolidin-3-yl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 642262
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: c1(nc(c2cnccc2)ccn1)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5/c1-2-5-16(6-3-1)14-25-12-9-18(15-25)23-20-22-11-8-19(24-20)17-7-4-10-21-13-17/h1-8,10-11,13,18H,9,12,14-15H2,(H,22,23,24)
• InChIKey: VANSHFHTUBYKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3294586
• LogD (pH = 7.4): 1.4016433
• Log P: 2.7080224
• Molar Refractivity: 100.6677 cm^3
• Polarizability: 39.388206 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: 2.37
• LOG S: -2.92
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5