4-(propan-2-yl)-6-[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase ID: 503445
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: N1(c2cc(ncn2)C(C)C)CC(N2CCCC2)CC1
• Canonical SMILES: CC(c1ncnc(c1)N1CCC(C1)N1CCCC1)C
• InChI: InChI=1S/C15H24N4/c1-12(2)14-9-15(17-11-16-14)19-8-5-13(10-19)18-6-3-4-7-18/h9,11-13H,3-8,10H2,1-2H3
• InChIKey: XWRNHBMXOGYETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-6-[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-isopropyl-6-[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]pyrimidine
• Synonyms: 1'-(6-isopropylpyrimidin-4-yl)-1,3'-bipyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.88292044
• LogD (pH = 7.4): 0.87002516
• Log P: 2.499773
• Molar Refractivity: 79.384 cm^3
• Polarizability: 29.922205 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -1.7
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3