2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 399379
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1(c(CN2CC(N3CCCC3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: C1CN(CC(C1)N1CCCC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C18H25N5/c1-2-12-22(11-1)16-6-3-10-21(14-16)15-17-7-4-13-23(17)18-19-8-5-9-20-18/h4-5,7-9,13,16H,1-3,6,10-12,14-15H2
• InChIKey: JTFVNYNOPHZJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 2-(2-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1H-pyrrol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1911992
• LogD (pH = 7.4): -0.07776182
• Log P: 2.4414446
• Molar Refractivity: 103.6122 cm^3
• Polarizability: 35.873005 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -1.52
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4