2-methyl-4-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 322584
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2cc(cnc2)C)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-15-10-18(13-22-12-15)21(27)26-9-5-6-17(14-26)19-11-20(24-16(2)23-19)25-7-3-4-8-25/h10-13,17H,3-9,14H2,1-2H3
• InChIKey: DUAKJCZINDCJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2-methyl-4-{1-[(5-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4241529
• LogD (pH = 7.4): 2.8297691
• Log P: 2.8381746
• Molar Refractivity: 107.6196 cm^3
• Polarizability: 39.849327 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -2.74
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3