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

• ChemBase ID: 332736
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c26-18(16-5-6-17(23-14-16)22-13-15-3-4-15)24-9-2-10-25(12-11-24)19-20-7-1-8-21-19/h1,5-8,14-15H,2-4,9-13H2,(H,22,23)
• InChIKey: NTQRBVUIYSNBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-(cyclopropylmethyl)-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): 1.3248646
• LogD (pH = 7.4): 1.4529383
• Log P: 1.4548539
• Molar Refractivity: 103.2465 cm^3
• Polarizability: 37.474922 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: 1.22
• LOG S: -4.87
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5