4-methyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase ID: 710775
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5/c1-16-4-9-22-20(23-16)25-12-7-19(15-25)18-5-10-24(11-6-18)14-17-3-2-8-21-13-17/h2-4,8-9,13,18-19H,5-7,10-12,14-15H2,1H3
• InChIKey: HWKMNAWWFUZYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-methyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• Synonyms: 4-methyl-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7601919
• LogD (pH = 7.4): 0.9866626
• Log P: 2.220198
• Molar Refractivity: 101.8312 cm^3
• Polarizability: 38.62468 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: 2.6
• LOG S: -3.77
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4