5-{2-[(2-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4-propylpyrimidine

• ChemBase ID: 419674
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c12n(nc(c1)CN1C(C)CCCC1)CCCN(C(=O)c1c(ncnc1)CCC)C2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCn2c(C1)cc(n2)CN1CCCCC1C
• InChI: InChI=1S/C22H32N6O/c1-3-7-21-20(13-23-16-24-21)22(29)27-10-6-11-28-19(15-27)12-18(25-28)14-26-9-5-4-8-17(26)2/h12-13,16-17H,3-11,14-15H2,1-2H3
• InChIKey: ZJOBYSVNOXVNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4-propylpyrimidine
• IUPAC Traditional name: 5-{2-[(2-methylpiperidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4-propylpyrimidine
• Synonyms: 2-[(2-methyl-1-piperidinyl)methyl]-5-[(4-propyl-5-pyrimidinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28955588
• LogD (pH = 7.4): 1.4106495
• Log P: 1.8747815
• Molar Refractivity: 126.2847 cm^3
• Polarizability: 43.545986 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.9
• LOG S: -2.86
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5