ethyl 2-{methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

• ChemBase ID: 706573
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(ncc(cn1)CNCc1cc2c(OC(C2)C)cc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNCc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-26-19(25)13-24(3)20-22-11-16(12-23-20)10-21-9-15-5-6-18-17(8-15)7-14(2)27-18/h5-6,8,11-12,14,21H,4,7,9-10,13H2,1-3H3
• InChIKey: DAMACTWHGVMWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• Synonyms: ethyl {methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26853517
• LogD (pH = 7.4): 1.4485005
• Log P: 2.398865
• Molar Refractivity: 104.7514 cm^3
• Polarizability: 39.839947 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -2.6
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9