1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 770900
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1CCC2)NC1CC1
• InChI: InChI=1S/C21H31N5O/c27-21(24-16-6-7-16)15-3-2-10-26(13-15)17-8-11-25(12-9-17)20-18-4-1-5-19(18)22-14-23-20/h14-17H,1-13H2,(H,24,27)
• InChIKey: GVJYYIVURPGPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8866091
• LogD (pH = 7.4): -0.29888377
• Log P: 1.7719606
• Molar Refractivity: 107.5309 cm^3
• Polarizability: 40.647495 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.06
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4