N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase ID: 673454
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21N5O3/c26-20(16-12-19-21-6-2-8-25(19)23-16)24-7-1-3-15(13-24)22-14-4-5-17-18(11-14)28-10-9-27-17/h2,4-6,8,11-12,15,22H,1,3,7,9-10,13H2
• InChIKey: XZNOPWQBTDIORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4167962
• LogD (pH = 7.4): 1.5873365
• Log P: 1.5900115
• Molar Refractivity: 114.7248 cm^3
• Polarizability: 38.789234 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -4.8
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3