N,N,4-trimethyl-5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 343811
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H26N6O/c1-13-6-5-7-17-18(13)25-19(24-17)15-8-10-27(11-9-15)20(28)16-12-22-21(26(3)4)23-14(16)2/h5-7,12,15H,8-11H2,1-4H3,(H,24,25)
• InChIKey: JRMZTAXVEYFKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1019578
• LogD (pH = 7.4): 2.4511395
• Log P: 2.4583745
• Molar Refractivity: 110.7488 cm^3
• Polarizability: 42.111706 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.13
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3