N-methyl-3-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 422736
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1CN1CCN(CC1)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C19H28N6/c1-14(2)17-12-18(23-15(3)22-17)25-10-8-24(9-11-25)13-16-6-5-7-21-19(16)20-4/h5-7,12,14H,8-11,13H2,1-4H3,(H,20,21)
• InChIKey: RPJSHEMRHPCTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine
• Synonyms: 3-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.684142
• LogD (pH = 7.4): 3.0699005
• Log P: 3.2722647
• Molar Refractivity: 104.8948 cm^3
• Polarizability: 38.564972 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.81
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5