N-(propan-2-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 313468
• Molecular Formular: C22H36N6O
• Molecular Mass: 400.56084
• Monoisotopic Mass: 400.2950598
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H36N6O/c1-17(2)24-20-7-10-23-22(25-20)27-14-8-19(9-15-27)28-13-5-6-18(16-28)21(29)26-11-3-4-12-26/h7,10,17-19H,3-6,8-9,11-16H2,1-2H3,(H,23,24,25)
• InChIKey: SOKSRKIKTSKPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N-isopropyl-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4811711
• LogD (pH = 7.4): -0.13810271
• Log P: 1.9792151
• Molar Refractivity: 119.6072 cm^3
• Polarizability: 44.511856 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: 3.91
• LOG S: -5.46
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5