2-(5-chloro-2-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 673901
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)c1ncccn1)C(=O)O)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-26-15-5-4-13(19)12-14(15)16(17(24)25)22-8-3-9-23(11-10-22)18-20-6-2-7-21-18/h2,4-7,12,16H,3,8-11H2,1H3,(H,24,25)
• InChIKey: OIPLOJSTNHBTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (5-chloro-2-methoxyphenyl)[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (5-chloro-2-methoxyphenyl)(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.72380805
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.11616725
• LogD (pH = 7.4): -0.22002171
• Log P: -0.11580174
• Molar Refractivity: 99.7229 cm^3
• Polarizability: 37.897804 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -6.97
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5