2-methyl-6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 840807
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1n2c(cc1CN1CCC(c3nc(nc(c3)O)C)CC1)CNCCC2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H26N6O/c1-13-20-17(10-18(25)21-13)14-3-7-23(8-4-14)12-15-9-16-11-19-5-2-6-24(16)22-15/h9-10,14,19H,2-8,11-12H2,1H3,(H,20,21,25)
• InChIKey: QORXKPLAXJUORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4432461
• LogD (pH = 7.4): -0.36641723
• Log P: 1.0534211
• Molar Refractivity: 108.9746 cm^3
• Polarizability: 37.16279 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.74
• LOG S: -0.51
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3