N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-cyclopropylpyrimidin-4-amine

• ChemBase ID: 816539
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: c12n(nc(c1)CNc1cc(C3CC3)ncn1)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H30N6/c1-2-5-18(6-3-1)26-9-4-10-27-19(14-26)11-17(25-27)13-22-21-12-20(16-7-8-16)23-15-24-21/h11-12,15-16,18H,1-10,13-14H2,(H,22,23,24)
• InChIKey: AUKQYMQNDBGMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-cyclopropylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-cyclopropylpyrimidin-4-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-cyclopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.714817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12957436
• LogD (pH = 7.4): 1.9905152
• Log P: 2.811046
• Molar Refractivity: 120.5449 cm^3
• Polarizability: 41.032555 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.51
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5