4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid

• ChemBase ID: 356264
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O2/c22-16(23)14-10-18-12-19-15(14)21-6-2-5-20(7-8-21)11-13-3-1-4-17-9-13/h1,3-4,9-10,12H,2,5-8,11H2,(H,22,23)
• InChIKey: BINWAUDOMWCJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
• Synonyms: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1881614
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9881176
• LogD (pH = 7.4): -1.943707
• Log P: -1.89609
• Molar Refractivity: 88.0918 cm^3
• Polarizability: 32.564926 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.37
• LOG S: -1.25
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4