6-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 313633
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C21H26N6/c1-15-7-8-17(13-22)21(23-15)27-11-5-6-18(14-27)19-12-20(25-16(2)24-19)26-9-3-4-10-26/h7-8,12,18H,3-6,9-11,14H2,1-2H3
• InChIKey: NIRMIAUJMQHYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0076065
• LogD (pH = 7.4): 3.9294686
• Log P: 3.9726415
• Molar Refractivity: 108.7618 cm^3
• Polarizability: 39.909004 Å^3
• Polar Surface Area: 68.94 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: 2.72
• LOG S: -4.43
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 3