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

• ChemBase ID: 643199
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)12-9-20-17-6-5-16(15-23-17)18(27)25-10-4-11-26(14-13-25)19-21-7-3-8-22-19/h3,5-8,15H,4,9-14H2,1-2H3,(H,20,23)
• InChIKey: HMMDOGVOPNMOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N,N-dimethyl-N'-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3858294
• LogD (pH = 7.4): -0.68477535
• Log P: 0.69292116
• Molar Refractivity: 109.3236 cm^3
• Polarizability: 39.726994 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.68
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6