N-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 695467
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H22N6O/c27-19(17-5-1-4-16(14-17)15-26-11-3-10-23-26)25-12-6-18(7-13-25)24-20-21-8-2-9-22-20/h1-5,8-11,14,18H,6-7,12-13,15H2,(H,21,22,24)
• InChIKey: JSHUOARZBVQWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4581412
• LogD (pH = 7.4): 1.4614651
• Log P: 1.4615077
• Molar Refractivity: 116.7709 cm^3
• Polarizability: 38.749073 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.58
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5