1-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 638239
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-14-13-15(2)25(19(26)22-14)12-9-21-16-7-10-24(11-8-16)20-23-17-5-3-4-6-18(17)27-20/h3-6,13,16,21H,7-12H2,1-2H3
• InChIKey: VBUPSCHDMJGJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5245899
• LogD (pH = 7.4): -0.3041976
• Log P: 1.61981
• Molar Refractivity: 105.0835 cm^3
• Polarizability: 40.661346 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -3.26
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5