5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 670571
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(ncc(CN2C(c3ncccc3)CCC2)cn1)N1CCCC1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H23N5/c1-2-8-19-16(6-1)17-7-5-11-23(17)14-15-12-20-18(21-13-15)22-9-3-4-10-22/h1-2,6,8,12-13,17H,3-5,7,9-11,14H2
• InChIKey: AFLBTNNVDUVCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0089675
• LogD (pH = 7.4): 2.2784014
• Log P: 2.389786
• Molar Refractivity: 92.4004 cm^3
• Polarizability: 35.012653 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -0.36
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4