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

• ChemBase ID: 720986
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(CC)C)cc1
• Canonical SMILES: CCC(CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H28N6O/c1-3-16(2)14-23-18-7-6-17(15-24-18)19(27)25-10-5-11-26(13-12-25)20-21-8-4-9-22-20/h4,6-9,15-16H,3,5,10-14H2,1-2H3,(H,23,24)
• InChIKey: OAHRHDRHSBPWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylbutyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(2-methylbutyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-(2-methylbutyl)-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): 2.2331343
• LogD (pH = 7.4): 2.3612325
• Log P: 2.3631485
• Molar Refractivity: 109.6497 cm^3
• Polarizability: 40.037598 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: 2.23
• LOG S: -5.22
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5