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

• ChemBase ID: 648897
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC(C2CC2)C2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC(C1CC1)C1CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H28N6O/c29-21(27-11-2-12-28(14-13-27)22-23-9-1-10-24-22)18-7-8-19(25-15-18)26-20(16-3-4-16)17-5-6-17/h1,7-10,15-17,20H,2-6,11-14H2,(H,25,26)
• InChIKey: DPARPEWIXIKSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.667915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1741433
• LogD (pH = 7.4): 2.2934349
• Log P: 2.2951982
• Molar Refractivity: 114.8587 cm^3
• Polarizability: 42.266254 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -5.46
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6