N-cyclopropyl-1-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 862505
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: n1c(nc(cc1N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N(C)C)NC1CC1
• InChI: InChI=1S/C21H34N6O/c1-15-13-19(24-21(22-15)25(2)3)26-11-8-18(9-12-26)27-10-4-5-16(14-27)20(28)23-17-6-7-17/h13,16-18H,4-12,14H2,1-3H3,(H,23,28)
• InChIKey: RBZXRVXCPGUHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587839
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2910223
• LogD (pH = 7.4): -0.7193943
• Log P: 1.8085591
• Molar Refractivity: 114.0396 cm^3
• Polarizability: 42.593967 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.82
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5