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

• ChemBase ID: 843396
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(Cc2ccccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C23H26N6O/c1-27(18-19-7-3-2-4-8-19)21-10-9-20(17-26-21)22(30)28-13-6-14-29(16-15-28)23-24-11-5-12-25-23/h2-5,7-12,17H,6,13-16,18H2,1H3
• InChIKey: JCCJSDQGPXCXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9468403
• LogD (pH = 7.4): 3.0327992
• Log P: 3.0340154
• Molar Refractivity: 120.1519 cm^3
• Polarizability: 44.09971 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -4.97
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5