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

• ChemBase ID: 609589
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c12n(nc(c1)CN1CCC(Nc3ncccc3)CC1)CCCN(C2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H28N6/c1-23-9-4-10-25-18(15-23)13-17(22-25)14-24-11-6-16(7-12-24)21-19-5-2-3-8-20-19/h2-3,5,8,13,16H,4,6-7,9-12,14-15H2,1H3,(H,20,21)
• InChIKey: QHIUFHJENQPSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.508153
• LogD (pH = 7.4): -0.85821927
• Log P: 0.8332529
• Molar Refractivity: 114.1699 cm^3
• Polarizability: 38.74123 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -1.35
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4