4-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 520059
• Molecular Formular: C17H29N5
• Molecular Mass: 303.44566
• Monoisotopic Mass: 303.24229595
• SMILES: n1c(N2CC(C3CCN(CC3)CC(C)C)CC2)ccnc1N
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H29N5/c1-13(2)11-21-8-4-14(5-9-21)15-6-10-22(12-15)16-3-7-19-17(18)20-16/h3,7,13-15H,4-6,8-12H2,1-2H3,(H2,18,19,20)
• InChIKey: QDZBWYWAFOQHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.830967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1895711
• LogD (pH = 7.4): -0.26011553
• Log P: 2.5918617
• Molar Refractivity: 93.5421 cm^3
• Polarizability: 34.82378 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.69
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4