N-cyclopropyl-1-(1-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 583479
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H34N6O/c1-15(2)23-19-7-10-22-21(25-19)26-12-8-18(9-13-26)27-11-3-4-16(14-27)20(28)24-17-5-6-17/h7,10,15-18H,3-6,8-9,11-14H2,1-2H3,(H,24,28)(H,22,23,25)
• InChIKey: KYUUZXVOMZPCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[4-(isopropylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[4-(isopropylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6263607
• LogD (pH = 7.4): -0.25423247
• Log P: 1.8153062
• Molar Refractivity: 114.3807 cm^3
• Polarizability: 42.671623 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -4.63
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6