4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propoxypiperidin-1-yl)pyrimidine

• ChemBase ID: 327273
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(OCCC)CCC2)ncc1
• Canonical SMILES: CCCOC1CCCN(C1)c1nccc(n1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H29N5O/c1-5-12-25-16-8-7-11-23(13-16)19-20-10-9-17(21-19)18-14(3)22-24(6-2)15(18)4/h9-10,16H,5-8,11-13H2,1-4H3
• InChIKey: JSZGDSNJMJDOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propoxypiperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-(3-propoxypiperidin-1-yl)pyrimidine
• Synonyms: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propoxy-1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2806504
• LogD (pH = 7.4): 3.2831283
• Log P: 3.28316
• Molar Refractivity: 112.7816 cm^3
• Polarizability: 39.26736 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.17
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6