4-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 435688
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c1(cc(ncn1)C1CCN(CC1)C(CCn1nccc1)C)N1CCCC1
• Canonical SMILES: CC(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CCn1cccn1
• InChI: InChI=1S/C20H30N6/c1-17(5-14-26-11-4-8-23-26)24-12-6-18(7-13-24)19-15-20(22-16-21-19)25-9-2-3-10-25/h4,8,11,15-18H,2-3,5-7,9-10,12-14H2,1H3
• InChIKey: VADJYDBMVAWJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.919946
• LogD (pH = 7.4): 0.42753974
• Log P: 2.482146
• Molar Refractivity: 117.5998 cm^3
• Polarizability: 39.926163 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -2.21
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6