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

• ChemBase ID: 567650
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC(C)(C)C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6O/c1-20(2,3)15-24-17-7-6-16(14-23-17)18(27)25-10-5-11-26(13-12-25)19-21-8-4-9-22-19/h4,6-9,14H,5,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: BNZJYKADXHVJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethylpropyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(2,2-dimethylpropyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-(2,2-dimethylpropyl)-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): 2.1672041
• LogD (pH = 7.4): 2.2946756
• Log P: 2.2965808
• Molar Refractivity: 109.4468 cm^3
• Polarizability: 40.03759 Å^3
• Polar Surface Area: 74.25 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: 2.1
• LOG S: -5.29
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5