N-(3-methylpentyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 733321
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCC(CC)C)cc1
• Canonical SMILES: CCC(CCNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C21H30N6O/c1-3-17(2)8-11-22-19-7-6-18(16-25-19)20(28)26-12-5-13-27(15-14-26)21-23-9-4-10-24-21/h4,6-7,9-10,16-17H,3,5,8,11-15H2,1-2H3,(H,22,25)
• InChIKey: YITFGVULJKRSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylpentyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(3-methylpentyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-(3-methylpentyl)-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): 2.599112
• LogD (pH = 7.4): 2.7278364
• Log P: 2.7297635
• Molar Refractivity: 114.3277 cm^3
• Polarizability: 41.877342 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -5.56
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6