3-chloro-6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 643043
• Molecular Formular: C17H18ClN7O
• Molecular Mass: 371.82412
• Monoisotopic Mass: 371.12613591
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC1CN(c2ncccn2)CCC1)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H18ClN7O/c1-11-8-21-15-13(18)14(23-25(15)9-11)16(26)22-12-4-2-7-24(10-12)17-19-5-3-6-20-17/h3,5-6,8-9,12H,2,4,7,10H2,1H3,(H,22,26)
• InChIKey: KFLKPAUOVAOQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-6-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.302491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3590386
• LogD (pH = 7.4): 2.3611348
• Log P: 2.3612103
• Molar Refractivity: 109.5618 cm^3
• Polarizability: 36.432686 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.45
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 3