N-propyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 602169
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(ncc(CN2CCC(CCn3nccc3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H28N6/c1-2-7-19-18-20-13-17(14-21-18)15-23-10-4-16(5-11-23)6-12-24-9-3-8-22-24/h3,8-9,13-14,16H,2,4-7,10-12,15H2,1H3,(H,19,20,21)
• InChIKey: VLMVBKWMQFHZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-propyl-5-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• Synonyms: N-propyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.06
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.45797136
• LogD (pH = 7.4): 1.3132958
• Log P: 2.0869849
• Molar Refractivity: 110.5978 cm^3
• Polarizability: 37.051636 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.871959
• H Acceptors: 5