N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 566286
• Molecular Formular: C18H18ClN7
• Molecular Mass: 367.83542
• Monoisotopic Mass: 367.13122129
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCCNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C18H18ClN7/c1-26-11-12(10-22-26)14-6-8-21-18(25-14)20-7-2-3-17-23-15-5-4-13(19)9-16(15)24-17/h4-6,8-11H,2-3,7H2,1H3,(H,23,24)(H,20,21,25)
• InChIKey: AQGQVMKIVNZOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.334076
• LogD (pH = 7.4): 2.8612149
• Log P: 2.8758516
• Molar Refractivity: 113.639 cm^3
• Polarizability: 40.427082 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -4.76
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6