5-({3-[2-(2H-1,3-benzodioxol-5-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 666668
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: c1(ncc(CN2CC(c3cc(c4cc5c(OCO5)cc4)ncc3)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H27N5O2/c1-16(2)28-24-26-11-17(12-27-24)13-29-8-6-20(14-29)18-5-7-25-21(9-18)19-3-4-22-23(10-19)31-15-30-22/h3-5,7,9-12,16,20H,6,8,13-15H2,1-2H3,(H,26,27,28)
• InChIKey: FMMCAVCXCCTFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2H-1,3-benzodioxol-5-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({3-[2-(2H-1,3-benzodioxol-5-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(1,3-benzodioxol-5-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503524
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2877049
• LogD (pH = 7.4): 2.054449
• Log P: 3.2592905
• Molar Refractivity: 121.054 cm^3
• Polarizability: 47.2392 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -3.54
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6