N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 715846
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: n1n2c(cc1CN1CCC(Nc3ncccn3)CC1)CNCC2
• Canonical SMILES: c1cnc(nc1)NC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H23N7/c1-4-18-16(19-5-1)20-13-2-7-22(8-3-13)12-14-10-15-11-17-6-9-23(15)21-14/h1,4-5,10,13,17H,2-3,6-9,11-12H2,(H,18,19,20)
• InChIKey: QJMDAZLQJYNHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: N-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169222
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.607132
• LogD (pH = 7.4): -0.751463
• Log P: -0.23126419
• Molar Refractivity: 102.4635 cm^3
• Polarizability: 34.165638 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -1.22
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4