2-[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 512596
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(c2c(C#N)cccn2)CC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H23N7/c1-13-11-18(27-19(23-13)14(2)15(3)25-27)24-17-6-9-26(10-7-17)20-16(12-21)5-4-8-22-20/h4-5,8,11,17,24H,6-7,9-10H2,1-3H3
• InChIKey: SWKCAQQZLCPAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1407557
• LogD (pH = 7.4): 2.1419952
• Log P: 2.1420112
• Molar Refractivity: 117.2727 cm^3
• Polarizability: 38.958 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.67
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 3