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

• ChemBase ID: 407226
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: c1(nc(cc(n1)CC)NCc1nn2c(c1)CNCCC2)N1CCCCC1
• Canonical SMILES: CCc1cc(NCc2cc3n(n2)CCCNC3)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H29N7/c1-2-15-12-18(23-19(22-15)25-8-4-3-5-9-25)21-13-16-11-17-14-20-7-6-10-26(17)24-16/h11-12,20H,2-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: VOTMVMRENYHVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.152681
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3902776
• LogD (pH = 7.4): 0.55696744
• Log P: 2.186663
• Molar Refractivity: 117.9803 cm^3
• Polarizability: 39.21895 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5