4-(4-{[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 398663
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: c1(nc2c(n1CC)cccc2)CCNC1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: CCn1c(CCNC2CCN(CC2)c2cc(C)nc(n2)N)nc2c1cccc2
• InChI: InChI=1S/C21H29N7/c1-3-28-18-7-5-4-6-17(18)25-19(28)8-11-23-16-9-12-27(13-10-16)20-14-15(2)24-21(22)26-20/h4-7,14,16,23H,3,8-13H2,1-2H3,(H2,22,24,26)
• InChIKey: CAUJZDRXSRZQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(4-{[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0321853
• LogD (pH = 7.4): -0.75570816
• Log P: 2.2786198
• Molar Refractivity: 114.0535 cm^3
• Polarizability: 43.71099 Å^3
• Polar Surface Area: 84.89 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: 3.04
• LOG S: -3.56
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 6