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

• ChemBase ID: 350600
• Molecular Formular: C22H25N7O
• Molecular Mass: 403.4802
• Monoisotopic Mass: 403.21205846
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccccn1)C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H25N7O/c1-27(17-19-6-2-3-9-23-19)20-8-7-18(16-26-20)21(30)28-12-5-13-29(15-14-28)22-24-10-4-11-25-22/h2-4,6-11,16H,5,12-15,17H2,1H3
• InChIKey: PWLCSKOFRRFDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-N-(2-pyridinylmethyl)-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7959113
• LogD (pH = 7.4): 1.8964126
• Log P: 1.897815
• Molar Refractivity: 117.4728 cm^3
• Polarizability: 43.206886 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -4.67
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5