N-cyclopentyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 544270
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c27-19(16-7-8-18(23-15-16)24-17-5-1-2-6-17)25-11-4-12-26(14-13-25)20-21-9-3-10-22-20/h3,7-10,15,17H,1-2,4-6,11-14H2,(H,23,24)
• InChIKey: BLIMDQKPTVIKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-cyclopentyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-cyclopentyl-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9066204
• LogD (pH = 7.4): 2.027193
• Log P: 2.0289786
• Molar Refractivity: 107.7177 cm^3
• Polarizability: 39.312977 Å^3
• Polar Surface Area: 74.25 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: 1.72
• LOG S: -5.19
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4