N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine

• ChemBase ID: 424615
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H30N4O3/c1-15(2)11-19-12-20(25-16(3)24-19)23(28)27-8-4-5-18(14-27)26-17-6-7-21-22(13-17)30-10-9-29-21/h6-7,12-13,15,18,26H,4-5,8-11,14H2,1-3H3
• InChIKey: VNUNIWHAKRUDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8162658
• LogD (pH = 7.4): 2.987299
• Log P: 2.9899802
• Molar Refractivity: 116.6659 cm^3
• Polarizability: 43.964344 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -5.28
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4