2-(methoxymethyl)-5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidine

• ChemBase ID: 587336
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(N2CCN(Cc3cnc(nc3)COC)CC2)cccc1C(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1cccc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)17-5-4-6-19(22-17)24-9-7-23(8-10-24)13-16-11-20-18(14-25-3)21-12-16/h4-6,11-12,15H,7-10,13-14H2,1-3H3
• InChIKey: HLSDMFXYNHKOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• Synonyms: 5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1439474
• LogD (pH = 7.4): 2.7782316
• Log P: 2.859707
• Molar Refractivity: 100.8409 cm^3
• Polarizability: 38.194607 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -1.79
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6