1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-(2,6-dimethylphenoxy)azetidine

• ChemBase ID: 582603
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(c2c3c(CN(C(=O)C4CC4)CC3)ncn2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CC(C1)Oc1c(C)cccc1C)C1CC1
• InChI: InChI=1S/C22H26N4O2/c1-14-4-3-5-15(2)20(14)28-17-10-26(11-17)21-18-8-9-25(22(27)16-6-7-16)12-19(18)23-13-24-21/h3-5,13,16-17H,6-12H2,1-2H3
• InChIKey: LWICCEWNZSZFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-(2,6-dimethylphenoxy)azetidine
• IUPAC Traditional name: 1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-(2,6-dimethylphenoxy)azetidine
• Synonyms: 7-(cyclopropylcarbonyl)-4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3642323
• LogD (pH = 7.4): 3.3806062
• Log P: 3.380819
• Molar Refractivity: 108.8007 cm^3
• Polarizability: 40.911407 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -3.65
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4