6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 448752
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1n2c(cc1CN1CC(c3cc(ncn3)O)CCC1)CNCCC2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O/c24-17-8-16(19-12-20-17)13-3-1-5-22(10-13)11-14-7-15-9-18-4-2-6-23(15)21-14/h7-8,12-13,18H,1-6,9-11H2,(H,19,20,24)
• InChIKey: NRKCNGJOWLTQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 6-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403876
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6438184
• LogD (pH = 7.4): -0.6779018
• Log P: 0.7151209
• Molar Refractivity: 104.1962 cm^3
• Polarizability: 35.3989 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: -1.61
• LOG S: -0.52
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3